JCSG Target History

Target ID:	392884
Target Name:	FR15002A		Protein Accession:	NP_810851.1		Local Accession:	FR15002A		cDNA Accession:	REF\|NC_004663.1\|:C2437674-2436475		PSCA	PDB:4npg	PDB:4q1z

Target ID:

392884

Target Name:

FR15002A

Protein Accession:

NP_810851.1

Local Accession:

FR15002A

cDNA Accession:

REF|NC_004663.1|:C2437674-2436475

PSCA

PDB:4npg

PDB:4q1z

Hover over nodes to see experimental data. Click on nodes to go to that point in the data below.

Proposed Target

Active Target

PCR Testing

Amplifer Generation

Orientation

Plasmid Purification

Micro Expression

Expression

Protein Purification

Crystallization

Crystal Hit

SDC Receiving

Screening

Data Collection

Integration

Scaling

Truncating

Phasing

Density Modification

Tracing

Refining

Validation

PDB Deposition

Proposed Target

Active Target

PCR Testing

Amplifer Generation

Orientation

Plasmid Purification

Micro Expression

Expression

Protein Purification

Crystallization

Crystal Hit

SDC Receiving

Screening

Data Collection

Integration

Scaling

Truncating

Phasing

Density Modification

Tracing

Refining

Validation

PDB Deposition

Status View


Chrono View

Name:

DUF4876 family protein, PF16215 family, two domains: N-terminal has a Ig-beta-sandwichlike fold, C-terminal has a lamin-like fold

Start Position:

End Position:

399

GNF Target Alias:

HK100:SpeedET-FR15002A-bth-399-1-399

Sequence Type:

COMPLETE

Residues:

399

DNA Length:

1197

Molecular Weight:

44384.11

Isoelectric Point:

4.52

Epsilon 280:

67730

Gravy Index:

-0.38

Species:

B. thetaiotaomicron VPI-5482

Activated:

Alanine Absolute:

Alanine Relative:

0.0652

Arginine Absolute:

Arginine Relative:

0.0251

Asparagine Absolute:

Asparagine Relative:

0.0852

Aspartic Acid Absolute:

Aspartic Acid Relative:

0.0652

Cysteine Absolute:

Cysteine Relative:

0.0075

Glutamic Acid Absolute:

Glutamic Acid Relative:

0.0677

Glutamine Absolute:

Glutamine Relative:

0.0251

Glycine Absolute:

Glycine Relative:

0.0802

Histidine Absolute:

Histidine Relative:

0.0125

Isoleucine Absolute:

Isoleucine Relative:

0.0702

Leucine Absolute:

Leucine Relative:

0.0526

Lysine Absolute:

Lysine Relative:

0.0476

Methionine Absolute:

Methionine Relative:

0.0201

Phenylalanine Absolute:

Phenylalanine Relative:

0.0376

Proline Absolute:

Proline Relative:

0.0576

Serine Absolute:

Serine Relative:

0.0602

Threonine Absolute:

Threonine Relative:

0.0627

Tryptophan Absolute:

Tryptophan Relative:

0.0125

Tyrosine Absolute:

Tyrosine Relative:

0.0677

Valine Absolute:

Valine Relative:

0.0777

Project:

Fine Grained Coverage 9

Selection Date:

2008-04-02

PFAM:

submit

Proposal	Relationship	Owner	Lab Name
71	JCSG	GNF	Genomics Institute of the Novartis Research Foundation

STAGE: Proposed Target

Plate: 0 Edit Cell: 392884 Edit Date: 2008-04-02 Status: Success

STAGE: Active Target

Plate: 63202 Edit Cell: G06 Edit Date: 2008-06-05 Status: Success Previous Location: Plate: 0 Cell: 392884

Sample Name: HK100:SpeedET-FR15002A-bth-399-1-399 Date: 2008-07-05
GNF Project Name: PSI2_FineGrainCoverage9(FR) Date: 2008-07-05
GNF Program Name: JCSG Date: 2008-07-05

STAGE: PCR Testing

Plate: 63202 Edit Cell: G06 Edit Date: 2008-06-05 Status: Success Previous Location: Plate: 63202 Cell: G06

STAGE: Amplifer Generation

Plate: 63202 Edit Cell: G06 Edit Date: 2008-06-05 Status: Success Previous Location: Plate: 63202 Cell: G06

STAGE: Orientation

Plate: 63202 Edit Cell: G06 Edit Date: 2008-06-05 Status: Success Previous Location: Plate: 63202 Cell: G06

STAGE: Plasmid Purification

Plate: 63202 Edit (C-0618) Cell: G06 Edit Date: 2008-06-05 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Clone ID: 46546 Date: 2008-06-06
Strain/Vector: HK100 Date: 2008-07-05
Clone Site: SpeedET Date: 2008-07-05
Cloned Date: 2008-06-05 Date: 2008-07-05

STAGE: Micro Expression

Plate: 63259 Edit Cell: G06 Edit Date: 2008-06-06 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06
Plate: 70466 Edit Cell: A11 Edit Date: 2008-11-14 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06
Plate: 70466 Edit Cell: E11 Edit Date: 2008-11-14 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

STAGE: Expression

Plate: 127638 Edit (E-2844) Cell: D08 Edit Date: 2016-03-31 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2016-03-31 Date: 2016-03-31
Protein ID: 431536 Date: 2016-03-31
Media: Native-TB Date: 2016-03-31

Plate: 68293 Edit (E-1588) Cell: A01 Edit Date: 2008-09-16 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2008-09-16 Date: 2008-12-07
GNFuge Date: 2008-09-29 Date: 2008-12-07
Protein ID: 151093 Date: 2008-09-26
Media: Met-Inhibition Date: 2008-10-26

Plate: 68293 Edit (E-1588) Cell: B01 Edit Date: 2008-09-16 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2008-09-16 Date: 2008-12-07
GNFuge Date: 2008-09-29 Date: 2008-12-07
Protein ID: 151105 Date: 2008-09-26
Media: Met-Inhibition Date: 2008-10-26

Plate: 68293 Edit (E-1588) Cell: C01 Edit Date: 2008-09-16 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2008-09-16 Date: 2008-12-07
GNFuge Date: 2008-09-29 Date: 2008-12-07
Protein ID: 151117 Date: 2008-09-26
Media: Met-Inhibition Date: 2008-10-26

Plate: 68293 Edit (E-1588) Cell: D01 Edit Date: 2008-09-16 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2008-09-16 Date: 2008-12-07
GNFuge Date: 2008-09-29 Date: 2008-12-07
Protein ID: 151129 Date: 2008-09-26
Media: Met-Inhibition Date: 2008-10-26

Plate: 68293 Edit (E-1588) Cell: E01 Edit Date: 2008-09-16 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2008-09-16 Date: 2008-12-07
GNFuge Date: 2008-09-29 Date: 2008-12-07
Protein ID: 151141 Date: 2008-09-26
Media: Met-Inhibition Date: 2008-10-26

Plate: 68293 Edit (E-1588) Cell: F01 Edit Date: 2008-09-16 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2008-09-16 Date: 2008-12-07
GNFuge Date: 2008-09-29 Date: 2008-12-07
Protein ID: 151153 Date: 2008-09-26
Media: Met-Inhibition Date: 2008-10-26

Plate: 68293 Edit (E-1588) Cell: G01 Edit Date: 2008-09-16 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2008-09-16 Date: 2008-12-07
GNFuge Date: 2008-09-29 Date: 2008-12-07
Protein ID: 151165 Date: 2008-09-26
Media: Met-Inhibition Date: 2008-10-26

Plate: 68293 Edit (E-1588) Cell: H01 Edit Date: 2008-09-16 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2008-09-16 Date: 2008-12-07
GNFuge Date: 2008-09-29 Date: 2008-12-07
Protein ID: 151177 Date: 2008-09-26
Media: Met-Inhibition Date: 2008-10-26

Plate: 76259 Edit (E-1775) Cell: A06 Edit Date: 2009-03-31 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2009-03-31 Date: 2009-05-16
GNFuge Date: 2009-04-13 Date: 2009-05-16
Protein ID: 263294 Date: 2009-04-03
Media: Met-Inhibition Date: 2009-05-16

Plate: 76259 Edit (E-1775) Cell: B06 Edit Date: 2009-03-31 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2009-03-31 Date: 2009-05-16
GNFuge Date: 2009-04-13 Date: 2009-05-16
Protein ID: 263306 Date: 2009-04-03
Media: Met-Inhibition Date: 2009-05-10

Plate: 76259 Edit (E-1775) Cell: C06 Edit Date: 2009-03-31 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2009-03-31 Date: 2009-05-16
GNFuge Date: 2009-04-13 Date: 2009-05-16
Protein ID: 263318 Date: 2009-04-03
Media: Met-Inhibition Date: 2009-05-10

Plate: 76259 Edit (E-1775) Cell: D06 Edit Date: 2009-03-31 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2009-03-31 Date: 2009-05-16
GNFuge Date: 2009-04-13 Date: 2009-05-16
Protein ID: 263330 Date: 2009-04-03
Media: Met-Inhibition Date: 2009-05-10

Plate: 76259 Edit (E-1775) Cell: E06 Edit Date: 2009-03-31 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2009-03-31 Date: 2009-05-16
GNFuge Date: 2009-04-13 Date: 2009-05-16
Protein ID: 263342 Date: 2009-04-03
Media: Met-Inhibition Date: 2009-05-10

Plate: 76259 Edit (E-1775) Cell: F06 Edit Date: 2009-03-31 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2009-03-31 Date: 2009-05-16
GNFuge Date: 2009-04-13 Date: 2009-05-16
Protein ID: 263354 Date: 2009-04-03
Media: Met-Inhibition Date: 2009-05-10

Plate: 76259 Edit (E-1775) Cell: G06 Edit Date: 2009-03-31 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2009-03-31 Date: 2009-05-16
GNFuge Date: 2009-04-13 Date: 2009-05-16
Protein ID: 263366 Date: 2009-04-03
Media: Met-Inhibition Date: 2009-05-10

Plate: 76259 Edit (E-1775) Cell: H06 Edit Date: 2009-03-31 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2009-03-31 Date: 2009-05-16
GNFuge Date: 2009-04-13 Date: 2009-05-16
Protein ID: 263378 Date: 2009-04-03
Media: Met-Inhibition Date: 2009-05-10

Plate: 94948 Edit (E-2108) Cell: A02 Edit Date: 2010-06-09 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2010-06-09 Date: 2011-01-10
Protein ID: 321596 Date: 2010-12-16
Media: Met-Inhibition Date: 2010-12-16

Plate: 94948 Edit (E-2108) Cell: B02 Edit Date: 2010-06-09 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2010-06-09 Date: 2011-01-10
Protein ID: 321608 Date: 2010-12-16
Media: Met-Inhibition Date: 2010-12-16

Plate: 94948 Edit (E-2108) Cell: C02 Edit Date: 2010-06-09 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2010-06-09 Date: 2011-01-10
Protein ID: 321620 Date: 2010-12-16
Media: Met-Inhibition Date: 2010-12-16

Plate: 94948 Edit (E-2108) Cell: D02 Edit Date: 2010-06-09 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2010-06-09 Date: 2011-01-10
Protein ID: 321632 Date: 2010-12-16
Media: Met-Inhibition Date: 2010-12-16

Plate: 94948 Edit (E-2108) Cell: E02 Edit Date: 2010-06-09 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2010-06-09 Date: 2011-01-10
Protein ID: 321644 Date: 2010-12-16
Media: Met-Inhibition Date: 2010-12-16

Plate: 94948 Edit (E-2108) Cell: F02 Edit Date: 2010-06-09 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2010-06-09 Date: 2011-01-10
Protein ID: 321656 Date: 2010-12-16
Media: Met-Inhibition Date: 2010-12-16

Plate: 94948 Edit (E-2108) Cell: G02 Edit Date: 2010-06-09 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2010-06-09 Date: 2011-01-10
Protein ID: 321668 Date: 2010-12-16
Media: Met-Inhibition Date: 2010-12-16

Plate: 94948 Edit (E-2108) Cell: H02 Edit Date: 2010-06-09 Status: Success Previous Location: Plate: 63202 (C-0618) Cell: G06

Fermentation Date: 2010-06-09 Date: 2011-01-10
Protein ID: 321680 Date: 2010-12-16
Media: Met-Inhibition Date: 2010-12-16

STAGE: Protein Purification

Plate: 127638 Edit (E-2844) Cell: D08 Edit Date: 2016-03-31 Status: Success Previous Location: Plate: 127638 (E-2844) Cell: D08
Plate: 68293 Edit (E-1588) Cell: A01 Edit Date: 2008-09-26 Status: Success Previous Location: Plate: 68293 (E-1588) Cell: A01
Plate: 68293 Edit (E-1588) Cell: B01 Edit Date: 2008-09-26 Status: Success Previous Location: Plate: 68293 (E-1588) Cell: B01
Plate: 68293 Edit (E-1588) Cell: C01 Edit Date: 2008-09-26 Status: Success Previous Location: Plate: 68293 (E-1588) Cell: C01
Plate: 68293 Edit (E-1588) Cell: D01 Edit Date: 2008-09-26 Status: Success Previous Location: Plate: 68293 (E-1588) Cell: D01
Plate: 68293 Edit (E-1588) Cell: E01 Edit Date: 2008-09-26 Status: Success Previous Location: Plate: 68293 (E-1588) Cell: E01
Plate: 68293 Edit (E-1588) Cell: F01 Edit Date: 2008-09-26 Status: Success Previous Location: Plate: 68293 (E-1588) Cell: F01
Plate: 68293 Edit (E-1588) Cell: G01 Edit Date: 2008-09-26 Status: Success Previous Location: Plate: 68293 (E-1588) Cell: G01
Plate: 68293 Edit (E-1588) Cell: H01 Edit Date: 2008-09-26 Status: Success Previous Location: Plate: 68293 (E-1588) Cell: H01
Plate: 76259 Edit (E-1775) Cell: A06 Edit Date: 2009-04-03 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: A06

Purified Concentration (mg/mL): 10.5 Date: 2009-05-16

Plate: 76259 Edit (E-1775) Cell: B06 Edit Date: 2009-04-03 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: B06
Plate: 76259 Edit (E-1775) Cell: C06 Edit Date: 2009-04-03 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: C06
Plate: 76259 Edit (E-1775) Cell: D06 Edit Date: 2009-04-03 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: D06
Plate: 76259 Edit (E-1775) Cell: E06 Edit Date: 2009-04-03 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: E06
Plate: 76259 Edit (E-1775) Cell: F06 Edit Date: 2009-04-03 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: F06
Plate: 76259 Edit (E-1775) Cell: G06 Edit Date: 2009-04-03 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: G06
Plate: 76259 Edit (E-1775) Cell: H06 Edit Date: 2009-04-03 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: H06
Plate: 94948 Edit (E-2108) Cell: A02 Edit Date: 2010-12-16 Status: Success Previous Location: Plate: 94948 (E-2108) Cell: A02
Plate: 94948 Edit (E-2108) Cell: B02 Edit Date: 2010-12-16 Status: Success Previous Location: Plate: 94948 (E-2108) Cell: B02
Plate: 94948 Edit (E-2108) Cell: C02 Edit Date: 2010-12-16 Status: Success Previous Location: Plate: 94948 (E-2108) Cell: C02
Plate: 94948 Edit (E-2108) Cell: D02 Edit Date: 2010-12-16 Status: Success Previous Location: Plate: 94948 (E-2108) Cell: D02
Plate: 94948 Edit (E-2108) Cell: E02 Edit Date: 2010-12-16 Status: Success Previous Location: Plate: 94948 (E-2108) Cell: E02
Plate: 94948 Edit (E-2108) Cell: F02 Edit Date: 2010-12-16 Status: Success Previous Location: Plate: 94948 (E-2108) Cell: F02
Plate: 94948 Edit (E-2108) Cell: G02 Edit Date: 2010-12-16 Status: Success Previous Location: Plate: 94948 (E-2108) Cell: G02
Plate: 94948 Edit (E-2108) Cell: H02 Edit Date: 2010-12-16 Status: Success Previous Location: Plate: 94948 (E-2108) Cell: H02

STAGE: Crystallization

Plate: 80453 Edit (G0041356) Cell: XT Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: A06

Screen Type: Sparse Matrix Date: 2010-07-14
Setup Date: 2009-07-13 Date: 2010-11-22
Setup Temp (C): 4 Date: 2010-07-14
Crystal Conditions: GNF1 Date: 2014-05-30
Drop Volume (nl): 200.0 Date: 2010-07-14
Precipitate Volume (nl): 200 Date: 2010-07-14
Reservoir Volume (ul): 50.0 Date: 2010-07-14

Plate: 80454 Edit (G0052411) Cell: XT Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: A06

Screen Type: Sparse Matrix Date: 2010-07-14
Setup Date: 2009-07-13 Date: 2010-07-14
Setup Temp (C): 4 Date: 2010-07-14
Crystal Conditions: GNF2 Date: 2010-07-14
Drop Volume (nl): 200.0 Date: 2010-07-14
Precipitate Volume (nl): 200 Date: 2010-07-14
Reservoir Volume (ul): 50.0 Date: 2010-07-14

Plate: 80455 Edit (G0052454) Cell: XT Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: A06

Screen Type: Sparse Matrix Date: 2010-07-14
Setup Date: 2009-07-13 Date: 2010-07-14
Setup Temp (C): 4 Date: 2010-07-14
Crystal Conditions: GNF3 Date: 2010-07-14
Drop Volume (nl): 200.0 Date: 2010-07-14
Precipitate Volume (nl): 200 Date: 2010-07-14
Reservoir Volume (ul): 50.0 Date: 2010-07-14

Plate: 80456 Edit (G0052466) Cell: XT Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: A06

Screen Type: Sparse Matrix Date: 2010-07-14
Setup Date: 2009-07-13 Date: 2010-07-14
Setup Temp (C): 4 Date: 2010-07-14
Crystal Conditions: GNF4 Date: 2010-07-14
Drop Volume (nl): 200.0 Date: 2010-07-14
Precipitate Volume (nl): 200 Date: 2010-07-14
Reservoir Volume (ul): 50.0 Date: 2010-07-14

Plate: 87055 Edit (RZ001949) Cell: XT Edit Date: 2009-12-16 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: A06

Screen Type: Fine Date: 2010-07-14
Setup Date: 2009-12-16 Date: 2010-10-01
Setup Temp (C): 4 Date: 2010-07-14
Crystal Conditions: RZ001949-GNF1-H12 Date: 2010-07-14
Drop Volume (nl): 100.0 Date: 2010-07-14
Precipitate Volume (nl): 100 Date: 2010-07-14
Reservoir Volume (ul): 50.0 Date: 2010-07-14

Plate: 87057 Edit (RZ001951) Cell: XT Edit Date: 2009-12-16 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: A06

Screen Type: Fine Date: 2010-07-14
Setup Date: 2009-12-16 Date: 2010-10-01
Setup Temp (C): 20 Date: 2010-07-14
Crystal Conditions: RZ001951-GNF1-H12 Date: 2010-07-14
Drop Volume (nl): 100.0 Date: 2010-07-14
Precipitate Volume (nl): 100 Date: 2010-07-14
Reservoir Volume (ul): 50.0 Date: 2010-07-14

Plate: 87063 Edit (RZ001957) Cell: XT Edit Date: 2009-12-16 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: A06

Screen Type: Fine Date: 2010-07-14
Setup Date: 2009-12-16 Date: 2010-10-01
Setup Temp (C): 4 Date: 2010-07-14
Crystal Conditions: RZ001957-GNF3-A05 Date: 2010-07-14
Drop Volume (nl): 100.0 Date: 2010-07-14
Precipitate Volume (nl): 100 Date: 2010-07-14
Reservoir Volume (ul): 50.0 Date: 2010-07-14

Plate: 87065 Edit (RZ001959) Cell: XT Edit Date: 2009-12-16 Status: Success Previous Location: Plate: 76259 (E-1775) Cell: A06

Screen Type: Fine Date: 2010-07-14
Setup Date: 2009-12-16 Date: 2010-10-01
Setup Temp (C): 20 Date: 2010-07-14
Crystal Conditions: RZ001959-GNF3-A05 Date: 2010-07-14
Drop Volume (nl): 100.0 Date: 2010-07-14
Precipitate Volume (nl): 100 Date: 2010-07-14
Reservoir Volume (ul): 50.0 Date: 2010-07-14

STAGE: Crystal Hit

Plate: 80453 Edit (G0041356) Cell: C07 Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 80453 (G0041356) Cell: XT

Setup Date: 2009-07-13 Date: 2010-07-14
Screen Date: 2009-08-10 Date: 2010-07-14
Screen Conditions: GNF1 C07: 20.00% PEGME-2000, 0.1M TRIS pH 7.0 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

Plate: 80453 Edit (G0041356) Cell: D05 Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 80453 (G0041356) Cell: XT

Setup Date: 2009-07-13 Date: 2010-07-14
Screen Date: 2009-08-10 Date: 2010-07-14
Screen Conditions: GNF1 D05: 0.200M LiCl, 20.00% PEG-3350, No Buffer pH 6.7 Date: 2010-07-14
Crystal Classification: PROBABLY HARVESTABLE Date: 2010-07-14

Plate: 80453 Edit (G0041356) Cell: H12 Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 80453 (G0041356) Cell: XT

Setup Date: 2009-07-13 Date: 2010-07-14
Screen Date: 2009-08-10 Date: 2010-07-14
Screen Conditions: GNF1 H12: 5.00% PEG-6000, 0.1M Citrate pH 4.0 Date: 2010-07-14
Crystal Classification: PROBABLY HARVESTABLE Date: 2010-07-14

Plate: 80454 Edit (G0052411) Cell: D03 Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 80454 (G0052411) Cell: XT

Setup Date: 2009-07-13 Date: 2010-07-14
Screen Date: 2009-08-10 Date: 2010-07-14
Screen Conditions: GNF2 D03: 0.0500M Li2SO4, 50.00% PEG-200, 0.1M TRIS pH 7.0 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

Plate: 80455 Edit (G0052454) Cell: A05 Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 80455 (G0052454) Cell: XT

Setup Date: 2009-07-13 Date: 2010-07-14
Screen Date: 2009-08-10 Date: 2010-07-14
Screen Conditions: GNF3 A05: 0.200M NaCl, 50.00% PEG-400, 0.1M CHES pH 9.5 Date: 2010-07-14
Crystal Classification: PROBABLY HARVESTABLE Date: 2010-07-14

Plate: 80455 Edit (G0052454) Cell: F01 Edit Date: 2009-07-13 Status: Success Previous Location: Plate: 80455 (G0052454) Cell: XT

Setup Date: 2009-07-13 Date: 2010-07-14
Screen Date: 2009-08-10 Date: 2010-07-14
Screen Conditions: GNF3 F01: 5.00% PEG-3000, 40.00% PEG-400, 0.1M MES pH 6.0 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

Plate: 87063 Edit (RZ001957) Cell: A02 Edit Date: 2009-12-16 Status: Success Previous Location: Plate: 87063 (RZ001957) Cell: XT

Setup Date: 2009-12-16 Date: 2010-07-14
Screen Date: 2010-01-19 Date: 2010-07-14
Screen Conditions: RZ001957-GNF3-A05 A02: 42.00% polyethylene glycol 400, 0.100M sodium chloride, 0.1M CHES pH 9.5 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

Plate: 87063 Edit (RZ001957) Cell: B04 Edit Date: 2009-12-16 Status: Success Previous Location: Plate: 87063 (RZ001957) Cell: XT

Setup Date: 2009-12-16 Date: 2010-07-14
Screen Date: 2010-01-19 Date: 2010-07-14
Screen Conditions: RZ001957-GNF3-A05 B04: 46.00% polyethylene glycol 400, 0.1400M sodium chloride, 0.1M CHES pH 9.5 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

Plate: 87063 Edit (RZ001957) Cell: B08 Edit Date: 2009-12-16 Status: Success Previous Location: Plate: 87063 (RZ001957) Cell: XT

Setup Date: 2009-12-16 Date: 2010-07-14
Screen Date: 2010-01-19 Date: 2010-07-14
Screen Conditions: RZ001957-GNF3-A05 B08: 54.00% polyethylene glycol 400, 0.2200M sodium chloride, 0.1M CHES pH 9.5 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

Plate: 87063 Edit (RZ001957) Cell: B10 Edit Date: 2009-12-16 Status: Success Previous Location: Plate: 87063 (RZ001957) Cell: XT

Setup Date: 2009-12-16 Date: 2010-07-14
Screen Date: 2010-01-19 Date: 2010-07-14
Screen Conditions: RZ001957-GNF3-A05 B10: 58.00% polyethylene glycol 400, 0.2600M sodium chloride, 0.1M CHES pH 9.5 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

STAGE: SDC Receiving

Dewar: 81292 Edit (Venus-07/29/2009) Cassette: SSRL 00321 Edit/Edit (SSRL 00321Venus-07/29/2009) Cell: A1 Edit Date: 2009-07-29 Status: Success Previous Location: Plate: 80453 (G0041356) Cell: D05

Shipment ID: 2126 Date: 2009-07-29

Cryo Conditions: 10.00% Ethylene-Glycol Date: 2009-07-29
Crystal Comments: Flake Date: 2009-07-29
Ship Date: 2009-07-29 Date: 2009-07-29
Crystal Id: 131644 Date: 2009-07-29
Pin Position: 483 Date: 2009-07-29
Ship Position: SSRL 00321 Date: 2009-07-29
Mount Date: 2009-07-29 Date: 2009-07-29

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I1 Edit Date: 2009-08-03 Status: Success Previous Location: Plate: 80455 (G0052454) Cell: A05

Shipment ID: 2130 Date: 2009-08-03

Crystal Comments: diamond Date: 2009-08-03
Ship Date: 2009-08-03 Date: 2009-08-03
Crystal Id: 132092 Date: 2009-08-03
Pin Position: 1603 Date: 2009-08-03
Ship Position: SSRL 00313 Date: 2009-08-03
SDC Dewar Alias: SDC1 Date: 2013-04-30
SDC Dewar Position: 6 Date: 2013-04-30
SDC Pin Position: C7 Date: 2013-04-30
Stop Flag: 0 Date: 2013-05-09
SDC Stage: 2900 Date: 2013-11-21
Mount Date: 2009-08-03 Date: 2009-08-03

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I2 Edit Date: 2009-08-03 Status: Success Previous Location: Plate: 80455 (G0052454) Cell: A05

Shipment ID: 2130 Date: 2009-08-03

Crystal Comments: diamond Date: 2009-08-03
Ship Date: 2009-08-03 Date: 2009-08-03
Crystal Id: 132093 Date: 2009-08-03
Pin Position: 759 Date: 2009-08-03
Ship Position: SSRL 00313 Date: 2009-08-03
Mount Date: 2009-08-03 Date: 2009-08-03

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I3 Edit Date: 2009-08-03 Status: Success Previous Location: Plate: 80455 (G0052454) Cell: A05

Shipment ID: 2130 Date: 2009-08-03

Crystal Comments: diamond Date: 2009-08-03
Ship Date: 2009-08-03 Date: 2009-08-03
Crystal Id: 132094 Date: 2009-08-03
Pin Position: 1751 Date: 2009-08-03
Ship Position: SSRL 00313 Date: 2009-08-03
Mount Date: 2009-08-03 Date: 2009-08-03

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I4 Edit Date: 2009-08-03 Status: Success Previous Location: Plate: 80455 (G0052454) Cell: A05

Shipment ID: 2130 Date: 2009-08-03

Crystal Comments: diamond Date: 2009-08-03
Ship Date: 2009-08-03 Date: 2009-08-03
Crystal Id: 132095 Date: 2009-08-03
Pin Position: 736 Date: 2009-08-03
Ship Position: SSRL 00313 Date: 2009-08-03
SDC Dewar Alias: SDC1 Date: 2013-04-30
SDC Dewar Position: 6 Date: 2013-04-30
SDC Pin Position: C8 Date: 2013-04-30
Mount Date: 2009-08-03 Date: 2009-08-03

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I5 Edit Date: 2009-08-03 Status: Success Previous Location: Plate: 80455 (G0052454) Cell: A05

Shipment ID: 2130 Date: 2009-08-03

Crystal Comments: diamond Date: 2009-08-03
Ship Date: 2009-08-03 Date: 2009-08-03
Crystal Id: 132096 Date: 2009-08-03
Pin Position: 220 Date: 2009-08-03
Ship Position: SSRL 00313 Date: 2009-08-03
Mount Date: 2009-08-03 Date: 2009-08-03

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I6 Edit Date: 2009-08-03 Status: Success Previous Location: Plate: 80455 (G0052454) Cell: A05

Shipment ID: 2130 Date: 2009-08-03

Crystal Comments: diamond Date: 2009-08-03
Ship Date: 2009-08-03 Date: 2009-08-03
Crystal Id: 132097 Date: 2009-08-03
Pin Position: 724 Date: 2009-08-03
Ship Position: SSRL 00313 Date: 2009-08-03
Mount Date: 2009-08-03 Date: 2009-08-03

Dewar: 81854 Edit (Iceman-08/19/2009) Cassette: SSRL 00336 Edit/Edit (SSRL 00336Iceman-08/19/2009) Cell: A2 Edit Date: 2009-08-19 Status: Success Previous Location: Plate: 80453 (G0041356) Cell: H12

Shipment ID: 2145 Date: 2009-08-19

Cryo Conditions: 20.00% Ethylene-Glycol Date: 2009-08-20
Crystal Comments: rods Date: 2009-08-20
Ship Date: 2009-08-19 Date: 2009-08-20
Crystal Id: 133565 Date: 2009-08-19
Pin Position: 388 Date: 2009-08-20
Ship Position: SSRL 00336 Date: 2009-08-19
Mount Date: 2009-08-14 Date: 2009-08-20

Dewar: 81854 Edit (Iceman-08/19/2009) Cassette: SSRL 00336 Edit/Edit (SSRL 00336Iceman-08/19/2009) Cell: A3 Edit Date: 2009-08-19 Status: Success Previous Location: Plate: 80453 (G0041356) Cell: H12

Shipment ID: 2145 Date: 2009-08-19

Cryo Conditions: 20.00% Ethylene-Glycol Date: 2009-08-20
Crystal Comments: rods Date: 2009-08-20
Ship Date: 2009-08-19 Date: 2009-08-20
Crystal Id: 133566 Date: 2009-08-19
Pin Position: 574 Date: 2009-08-20
Ship Position: SSRL 00336 Date: 2009-08-19
Mount Date: 2009-08-14 Date: 2009-08-20

Dewar: 81854 Edit (Iceman-08/19/2009) Cassette: SSRL 00336 Edit/Edit (SSRL 00336Iceman-08/19/2009) Cell: A4 Edit Date: 2009-08-19 Status: Success Previous Location: Plate: 80453 (G0041356) Cell: H12

Shipment ID: 2145 Date: 2009-08-19

Cryo Conditions: 20.00% Ethylene-Glycol Date: 2009-08-20
Crystal Comments: rods Date: 2009-08-20
Ship Date: 2009-08-19 Date: 2009-08-20
Crystal Id: 133567 Date: 2009-08-19
Pin Position: 910 Date: 2009-08-20
Ship Position: SSRL 00336 Date: 2009-08-19
Mount Date: 2009-08-14 Date: 2009-08-20

STAGE: Screening

Dewar: 81292 Edit (Venus-07/29/2009) Cassette: SSRL 00321 Edit/Edit (SSRL 00321Venus-07/29/2009) Cell: A1 Edit Date: 2009-07-30 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/9_1/20090729/screening/cassette321/FR15002A Date: 2009-08-14
Xtal Quality: 0 Date: 2009-08-14
Ice Rings: 8 Date: 2009-08-14
Diffraction Quality: 0 Date: 2009-08-14
Beamline: SSRL BL1-5 Date: 2009-08-14
Robot Y or N: 1 Date: 2009-08-14
Screen Date: 2009-07-30 Date: 2009-08-14
Freezing: CLEAR Date: 2009-08-14
Loop: OK Date: 2009-08-14
Crystal Condition: CND Date: 2009-08-14

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I1 Edit Date: 2009-08-04 Status: Success

Image Directory: /data/jcsg/ssrl5/14_1/20130403/screening/cassette369 Date: 2013-04-08
Xtal Quality: 8 Date: 2013-04-08
Ice Rings: 8 Date: 2009-08-13
Diffraction Quality: 10 Date: 2013-04-08
Single Xtal: 1 Date: 2009-08-13
Spot Shape: 9 Date: 2009-08-13
Maximum Resolution: 2.3 Date: 2013-04-08
Beamline: SSRL BL14-1 Date: 2013-04-08
Robot Y or N: 1 Date: 2009-08-13
Screen Date: 2009-08-04 Date: 2013-04-30
Freezing: ICEBALL Date: 2009-08-13
Loop: OK Date: 2009-08-13
Crystal Condition: CND Date: 2009-08-13

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I2 Edit Date: 2009-08-04 Status: Success

Xtal Quality: 6 Date: 2009-08-13
Ice Rings: 8 Date: 2009-08-13
Diffraction Quality: 4 Date: 2009-08-13
Single Xtal: 1 Date: 2009-08-13
Spot Shape: 9 Date: 2009-08-13
Maximum Resolution: 3 Date: 2009-08-13
Beamline: SSRL BL1-5 Date: 2009-08-13
Robot Y or N: 1 Date: 2009-08-13
Screen Date: 2009-08-04 Date: 2009-08-13
Freezing: FROST Date: 2009-08-13
Loop: OK Date: 2009-08-13
Crystal Condition: CND Date: 2009-08-13
Comments: surface ice Date: 2009-08-13

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I3 Edit Date: 2009-08-04 Status: Success

Xtal Quality: 6 Date: 2009-08-13
Ice Rings: 0 Date: 2009-08-13
Diffraction Quality: 4 Date: 2009-08-13
Single Xtal: 1 Date: 2009-08-13
Spot Shape: 7 Date: 2009-08-13
Maximum Resolution: 3.1 Date: 2009-08-13
Beamline: SSRL BL1-5 Date: 2009-08-13
Robot Y or N: 1 Date: 2009-08-13
Screen Date: 2009-08-04 Date: 2009-08-13
Freezing: CLEAR Date: 2009-08-13
Loop: OK Date: 2009-08-13
Crystal Condition: CND Date: 2009-08-13

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I4 Edit Date: 2009-08-04 Status: Success

Image Directory: /data/jcsg/ssrl5/14_1/20130403/screening/cassette369 Date: 2013-04-08
Xtal Quality: 6 Date: 2013-04-08
Ice Rings: 0 Date: 2009-08-13
Diffraction Quality: 6 Date: 2013-04-08
Single Xtal: 1 Date: 2009-08-13
Spot Shape: 9 Date: 2009-08-13
Maximum Resolution: 2.9 Date: 2013-04-08
Beamline: SSRL BL14-1 Date: 2013-04-08
Robot Y or N: 1 Date: 2009-08-13
Screen Date: 2009-08-04 Date: 2013-04-30
Freezing: CLEAR Date: 2009-08-13
Loop: OK Date: 2009-08-13
Crystal Condition: CND Date: 2009-08-13

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I5 Edit Date: 2009-08-04 Status: Success

Xtal Quality: 4 Date: 2009-08-13
Ice Rings: 0 Date: 2009-08-13
Diffraction Quality: 1 Date: 2009-08-13
Single Xtal: 1 Date: 2009-08-13
Spot Shape: 8 Date: 2009-08-13
Maximum Resolution: 3.8 Date: 2009-08-13
Beamline: SSRL BL1-5 Date: 2009-08-13
Robot Y or N: 1 Date: 2009-08-13
Screen Date: 2009-08-04 Date: 2009-08-13
Freezing: CLEAR Date: 2009-08-13
Loop: OK Date: 2009-08-13
Crystal Condition: CND Date: 2009-08-13

Dewar: 81500 Edit (Iceman-08/03/2009) Cassette: SSRL 00313 Edit/Edit (SSRL 00313Iceman-08/03/2009) Cell: I6 Edit Date: 2009-08-04 Status: Success

Xtal Quality: 5 Date: 2009-08-13
Ice Rings: 0 Date: 2009-08-13
Diffraction Quality: 1 Date: 2009-08-13
Single Xtal: 1 Date: 2009-08-13
Spot Shape: 8 Date: 2009-08-13
Maximum Resolution: 3.5 Date: 2009-08-13
Beamline: SSRL BL1-5 Date: 2009-08-13
Robot Y or N: 1 Date: 2009-08-13
Screen Date: 2009-08-04 Date: 2009-08-13
Freezing: CLEAR Date: 2009-08-13
Loop: OK Date: 2009-08-13
Crystal Condition: CND Date: 2009-08-13

Dewar: 81854 Edit (Iceman-08/19/2009) Cassette: SSRL 00336 Edit/Edit (SSRL 00336Iceman-08/19/2009) Cell: A2 Edit Date: 2009-09-19 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro/20090908/screening/cassette336/FR15002A Date: 2009-09-20
Xtal Quality: 0 Date: 2009-09-20
Beamline: SSRL MICR Date: 2009-09-20
Robot Y or N: 1 Date: 2009-09-20
Screen Date: 2009-09-19 Date: 2009-09-20
Loop: EMPTY Date: 2009-09-20

Dewar: 81854 Edit (Iceman-08/19/2009) Cassette: SSRL 00336 Edit/Edit (SSRL 00336Iceman-08/19/2009) Cell: A3 Edit Date: 2009-09-19 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro/20090908/screening/cassette336/FR15002A Date: 2009-09-20
Xtal Quality: 0 Date: 2009-09-20
Ice Rings: 8 Date: 2009-09-20
Diffraction Quality: 0 Date: 2009-09-20
Beamline: SSRL MICR Date: 2009-09-20
Robot Y or N: 1 Date: 2009-09-20
Screen Date: 2009-09-19 Date: 2009-09-20
Freezing: ICEBALL Date: 2009-09-20
Loop: OK Date: 2009-09-20
Crystal Condition: CND Date: 2009-09-20

Dewar: 81854 Edit (Iceman-08/19/2009) Cassette: SSRL 00336 Edit/Edit (SSRL 00336Iceman-08/19/2009) Cell: A4 Edit Date: 2009-09-19 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro/20090908/screening/cassette336/FR15002A Date: 2009-09-20
Xtal Quality: 0 Date: 2009-09-20
Beamline: SSRL MICR Date: 2009-09-20
Robot Y or N: 1 Date: 2009-09-20
Screen Date: 2009-09-19 Date: 2009-09-20
Loop: EMPTY Date: 2009-09-20

STAGE: Data Collection

Collection: 116914 Edit Cell: 1 Edit Date: 2013-05-01 Status: Success Previous Location: Dewar: 81500 (Iceman-08/03/2009) Cassette: SSRL 00313 (SSRL 00313Iceman-08/03/2009) Cell: I1

CollectData.xml: CollectData.xml Date: 2013-05-09
Beamline.xml: beamline.xml Date: 2013-05-09
Notes file: notes.txt Date: 2013-05-09
Beamline: BL11-1 Date: 2013-05-09
ExperimentType: X-Ray Date: 2013-05-09
Program name: Blu-Ice Date: 2013-05-09
Program version: 5.0 Date: 2013-05-09
Synchrotron: SSRL Date: 2013-05-09
Detector name: PILATUS 6M Date: 2013-05-09
Detector type: PIXEL Date: 2013-05-09
Detector serial: 60-0113 Date: 2013-05-09
Detector manufacturer: DECTRIS Date: 2013-05-09
BeamlineInfoURL: http://biosync.sbkb.org/beamlineprofile.do?synch_id=ssrl&bmln_name=BL11-1 Date: 2013-05-09
MOSFLM_DETECTOR_PARAMETERS: GAIN 0.87 Date: 2013-05-09
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.92 DIVERGENCE 0.250 0.030 DISPERSION 0.00020 Date: 2013-05-09
DC Date: 2013-05-01 Date: 2013-05-09
Performed By: Christine Date: 2013-05-09
Temperature (K): 100 Date: 2013-05-09
Beamline: BL11-1 Date: 2013-05-09
ImageDirectory: /data/jcsg/ssrl5/11_1/20130501/collection/FR15002A/132092/ Date: 2013-05-09
Description: l1s1 Date: 2013-05-09
Wavelength: 0.97867 Date: 2013-05-09
Anomalous fprimv: -8.5491 Date: 2013-05-09
Anomalous fprprv: 2.4018 Date: 2013-05-09
DetectorMode: undefined Date: 2013-05-09
Distance: 350.0 Date: 2013-05-09
BeamCenter X: 217.32 Date: 2013-05-09
BeamCenter Y: 211.82 Date: 2013-05-09
ImagePrefix: 132092_1_E1 Date: 2013-05-09
ImageSuffix: cbf Date: 2013-05-09
PhiDelta: 0.50 Date: 2013-05-09
PhiStart: 50.0 Date: 2013-05-09
FrameNumber start: 1 Date: 2013-05-09
FrameNumber end: 260 Date: 2013-05-09
Monochromatic_Laue: M Date: 2013-05-09
Monochromator: single crystal Si(111) bent Date: 2013-05-09
Optics: Flat mirror (vertical focusing); single crystal Si(111) bent monochromator (horizontal focusing) Date: 2013-05-09
Denzo Detector Format: ccd unsupported-m325 Date: 2013-05-09
Denzo Detector Format xdispsize: 810 Date: 2013-05-09
Denzo Beamline Parameters: [overload value 65535] [film rotation 90.0] air absorption length 3500 monochromator 0.87 cassette rotx 0.0 roty 0.0 rotz 0.00 radial offset 0.000 angular offset 0.000 Date: 2013-05-09
Denzo XDisp Peaksize: 3 Date: 2013-05-09
XDS Detector Parameters: DETECTOR=PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= 1048500 DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0 DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0 !Half corner is ~1.2, Full CCD 1.4, 1.0 for no corner TRUSTED_REGION=0.0 1.2 SENSOR_THICKNESS=0.32 NX= 2463 NY= 2527 QX= 0.17200 QY= 0.17200 !ORGX= 1231.50 ORGY= 1263.50 Date: 2013-05-09
XDS Beamline Parameters: POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.92 !SSRL ! 0.5 for unpolarized beam AIR=0.001 !Air absorption coefficient of x-rays Date: 2013-05-09
XDS Image Format: DIRECT TIFF Date: 2013-05-09

Collection: 116914 Edit Cell: 2 Edit Date: 2013-05-01 Status: Success Previous Location: Dewar: 81500 (Iceman-08/03/2009) Cassette: SSRL 00313 (SSRL 00313Iceman-08/03/2009) Cell: I1

CollectData.xml: CollectData.xml Date: 2013-05-09
Beamline.xml: beamline.xml Date: 2013-05-09
Notes file: notes.txt Date: 2013-05-09
Beamline: BL11-1 Date: 2013-05-09
ExperimentType: X-Ray Date: 2013-05-09
Program name: Blu-Ice Date: 2013-05-09
Program version: 5.0 Date: 2013-05-09
Synchrotron: SSRL Date: 2013-05-09
Detector name: PILATUS 6M Date: 2013-05-09
Detector type: PIXEL Date: 2013-05-09
Detector serial: 60-0113 Date: 2013-05-09
Detector manufacturer: DECTRIS Date: 2013-05-09
BeamlineInfoURL: http://biosync.sbkb.org/beamlineprofile.do?synch_id=ssrl&bmln_name=BL11-1 Date: 2013-05-09
MOSFLM_DETECTOR_PARAMETERS: GAIN 0.87 Date: 2013-05-09
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.92 DIVERGENCE 0.250 0.030 DISPERSION 0.00020 Date: 2013-05-09
DC Date: 2013-05-01 Date: 2013-05-09
Performed By: Christine Date: 2013-05-09
Temperature (K): 100 Date: 2013-05-09
Beamline: BL11-1 Date: 2013-05-09
ImageDirectory: /data/jcsg/ssrl5/11_1/20130501/collection/FR15002A/132092/ Date: 2013-05-09
Description: l2s1 Date: 2013-05-09
Wavelength: 0.91837 Date: 2013-05-09
Anomalous fprimv: -1.800 Date: 2013-05-09
Anomalous fprprv: 3.40 Date: 2013-05-09
DetectorMode: undefined Date: 2013-05-09
Distance: 350.0 Date: 2013-05-09
BeamCenter X: 217.32 Date: 2013-05-09
BeamCenter Y: 211.82 Date: 2013-05-09
ImagePrefix: 132092_1_E2 Date: 2013-05-09
ImageSuffix: cbf Date: 2013-05-09
PhiDelta: 0.50 Date: 2013-05-09
PhiStart: 50.0 Date: 2013-05-09
FrameNumber start: 1 Date: 2013-05-09
FrameNumber end: 260 Date: 2013-05-09
Monochromatic_Laue: M Date: 2013-05-09
Monochromator: single crystal Si(111) bent Date: 2013-05-09
Optics: Flat mirror (vertical focusing); single crystal Si(111) bent monochromator (horizontal focusing) Date: 2013-05-09
Denzo Detector Format: ccd unsupported-m325 Date: 2013-05-09
Denzo Detector Format xdispsize: 810 Date: 2013-05-09
Denzo Beamline Parameters: [overload value 65535] [film rotation 90.0] air absorption length 3500 monochromator 0.87 cassette rotx 0.0 roty 0.0 rotz 0.00 radial offset 0.000 angular offset 0.000 Date: 2013-05-09
Denzo XDisp Peaksize: 3 Date: 2013-05-09
XDS Detector Parameters: DETECTOR=PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= 1048500 DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0 DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0 !Half corner is ~1.2, Full CCD 1.4, 1.0 for no corner TRUSTED_REGION=0.0 1.2 SENSOR_THICKNESS=0.32 NX= 2463 NY= 2527 QX= 0.17200 QY= 0.17200 !ORGX= 1231.50 ORGY= 1263.50 Date: 2013-05-09
XDS Beamline Parameters: POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.92 !SSRL ! 0.5 for unpolarized beam AIR=0.001 !Air absorption coefficient of x-rays Date: 2013-05-09
XDS Image Format: DIRECT TIFF Date: 2013-05-09

Collection: 116914 Edit Cell: 3 Edit Date: 2013-05-01 Status: Success Previous Location: Dewar: 81500 (Iceman-08/03/2009) Cassette: SSRL 00313 (SSRL 00313Iceman-08/03/2009) Cell: I1

CollectData.xml: CollectData.xml Date: 2013-05-09
Beamline.xml: beamline.xml Date: 2013-05-09
Notes file: notes.txt Date: 2013-05-09
Beamline: BL11-1 Date: 2013-05-09
ExperimentType: X-Ray Date: 2013-05-09
Program name: Blu-Ice Date: 2013-05-09
Program version: 5.0 Date: 2013-05-09
Synchrotron: SSRL Date: 2013-05-09
Detector name: PILATUS 6M Date: 2013-05-09
Detector type: PIXEL Date: 2013-05-09
Detector serial: 60-0113 Date: 2013-05-09
Detector manufacturer: DECTRIS Date: 2013-05-09
BeamlineInfoURL: http://biosync.sbkb.org/beamlineprofile.do?synch_id=ssrl&bmln_name=BL11-1 Date: 2013-05-09
MOSFLM_DETECTOR_PARAMETERS: GAIN 0.87 Date: 2013-05-09
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.92 DIVERGENCE 0.250 0.030 DISPERSION 0.00020 Date: 2013-05-09
DC Date: 2013-05-01 Date: 2013-05-09
Performed By: Christine Date: 2013-05-09
Temperature (K): 100 Date: 2013-05-09
Beamline: BL11-1 Date: 2013-05-09
ImageDirectory: /data/jcsg/ssrl5/11_1/20130501/collection/FR15002A/132092/ Date: 2013-05-09
Description: l3s1 Date: 2013-05-09
Wavelength: 0.97806 Date: 2013-05-09
Anomalous fprimv: -6.926 Date: 2013-05-09
Anomalous fprprv: 4.623 Date: 2013-05-09
DetectorMode: undefined Date: 2013-05-09
Distance: 350.0 Date: 2013-05-09
BeamCenter X: 217.32 Date: 2013-05-09
BeamCenter Y: 211.82 Date: 2013-05-09
ImagePrefix: 132092_2 Date: 2013-05-09
ImageSuffix: cbf Date: 2013-05-09
PhiDelta: 0.50 Date: 2013-05-09
PhiStart: 50.0 Date: 2013-05-09
FrameNumber start: 1 Date: 2013-05-09
FrameNumber end: 260 Date: 2013-05-09
Monochromatic_Laue: M Date: 2013-05-09
Monochromator: single crystal Si(111) bent Date: 2013-05-09
Optics: Flat mirror (vertical focusing); single crystal Si(111) bent monochromator (horizontal focusing) Date: 2013-05-09
Denzo Detector Format: ccd unsupported-m325 Date: 2013-05-09
Denzo Detector Format xdispsize: 810 Date: 2013-05-09
Denzo Beamline Parameters: [overload value 65535] [film rotation 90.0] air absorption length 3500 monochromator 0.87 cassette rotx 0.0 roty 0.0 rotz 0.00 radial offset 0.000 angular offset 0.000 Date: 2013-05-09
Denzo XDisp Peaksize: 3 Date: 2013-05-09
XDS Detector Parameters: DETECTOR=PILATUS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD= 1048500 DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0 DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0 !Half corner is ~1.2, Full CCD 1.4, 1.0 for no corner TRUSTED_REGION=0.0 1.2 SENSOR_THICKNESS=0.32 NX= 2463 NY= 2527 QX= 0.17200 QY= 0.17200 !ORGX= 1231.50 ORGY= 1263.50 Date: 2013-05-09
XDS Beamline Parameters: POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.92 !SSRL ! 0.5 for unpolarized beam AIR=0.001 !Air absorption coefficient of x-rays Date: 2013-05-09
XDS Image Format: DIRECT TIFF Date: 2013-05-09

Collection: 121288 Edit Cell: 1 Edit Date: 2014-01-16 Status: Success Previous Location: Dewar: 81500 (Iceman-08/03/2009) Cassette: SSRL 00313 (SSRL 00313Iceman-08/03/2009) Cell: I1

CollectData.xml: CollectData_2.xml Date: 2014-01-22
Beamline.xml: beamline_2.xml Date: 2014-01-22
Notes file: notes_2.txt Date: 2014-01-22
Beamline: BL14-1 Date: 2014-01-22
ExperimentType: X-Ray Date: 2014-01-22
Program name: Blu-Ice Date: 2014-01-22
Program version: 5.0 Date: 2014-01-22
Synchrotron: SSRL Date: 2014-01-22
Detector name: MAR325 Date: 2014-01-22
Detector type: CCD Date: 2014-01-22
Detector serial: 22 Date: 2014-01-22
Detector manufacturer: MAR Date: 2014-01-22
BeamlineInfoURL: http://biosync.sdsc.edu/ssrl/BL14-1.html Date: 2014-01-22
MOSFLM_DETECTOR_PARAMETERS: !commented out due to use of new mosflm !DETECTOR ROTATION HORIZ ANTI FAST HORIZONTAL ORIGIN UR rectangular TYPE MARCCD !SIZE 4096 4096 HEADER 1 byte 4096 !LIMITS XMIN 0 XMAX 162.5 YMIN 0 YMAX 162.5 xscan 2048 yscan 2048 GAIN 0.3 Date: 2014-01-22
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.92 DIVERGENCE 0.250 0.030 DISPERSION 0.00020 Date: 2014-01-22
DC Date: 2014-01-16 Date: 2014-01-22
Performed By: Hsiu-Ju (Jessica) Chiu Date: 2014-01-22
Temperature (K): 100 Date: 2014-01-22
Beamline: BL14-1 Date: 2014-01-22
ImageDirectory: /data/jcsg/ssrl5/14_1/20140116/collection/FR15002A/132092/ Date: 2014-01-22
Description: d2l1s1 Date: 2014-01-22
Wavelength: 1.29146 Date: 2014-01-22
Anomalous fprimv: -4.69 Date: 2014-01-22
Anomalous fprprv: 0.49 Date: 2014-01-22
DetectorMode: undefined Date: 2014-01-22
Distance: 330.003 Date: 2014-01-22
BeamCenter X: 162.5 Date: 2014-01-22
BeamCenter Y: 162.5 Date: 2014-01-22
ImagePrefix: 132092_1 Date: 2014-01-22
ImageSuffix: mccd Date: 2014-01-22
PhiDelta: 0.50 Date: 2014-01-22
PhiStart: 99.0 Date: 2014-01-22
FrameNumber start: 1 Date: 2014-01-22
FrameNumber end: 180 Date: 2014-01-22
Dataset Comments: To id Zn sites, collected below and above Zn edge: run1 9600ev below Zn edge Date: 2014-01-22
Monochromatic_Laue: M Date: 2014-01-22
Monochromator: double crystal Si(111) Date: 2014-01-22
Optics: Vertical focusing mirror; double crystal Si(111) monochromator Date: 2014-01-22
Denzo Detector Format: ccd unsupported-m325 Date: 2014-01-22
Denzo Detector Format xdispsize: 810 Date: 2014-01-22
Denzo Beamline Parameters: [overload value 65535] [film rotation 90.0] air absorption length 3500 monochromator 0.87 cassette rotx 0.0 roty 0.0 rotz 0.00 radial offset 0.000 angular offset 0.000 Date: 2014-01-22
Denzo XDisp Peaksize: 3 Date: 2014-01-22
XDS Detector Parameters: DETECTOR=CCDCHESS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=65000 DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0 DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0 !Half corner is ~1.2, Full CCD 1.4, 1.0 for no corner TRUSTED_REGION=0.0 1.2 NX=4096 NY=4096 QX=0.079345 QY=0.079345 Date: 2014-01-22
XDS Beamline Parameters: POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.92 !SSRL ! 0.5 for unpolarized beam AIR=0.001 !Air absorption coefficient of x-rays Date: 2014-01-22
XDS Image Format: DIRECT TIFF Date: 2014-01-22

Collection: 121288 Edit Cell: 2 Edit Date: 2014-01-16 Status: Success Previous Location: Dewar: 81500 (Iceman-08/03/2009) Cassette: SSRL 00313 (SSRL 00313Iceman-08/03/2009) Cell: I1

CollectData.xml: CollectData_2.xml Date: 2014-01-22
Beamline.xml: beamline_2.xml Date: 2014-01-22
Notes file: notes_2.txt Date: 2014-01-22
Beamline: BL14-1 Date: 2014-01-22
ExperimentType: X-Ray Date: 2014-01-22
Program name: Blu-Ice Date: 2014-01-22
Program version: 5.0 Date: 2014-01-22
Synchrotron: SSRL Date: 2014-01-22
Detector name: MAR325 Date: 2014-01-22
Detector type: CCD Date: 2014-01-22
Detector serial: 22 Date: 2014-01-22
Detector manufacturer: MAR Date: 2014-01-22
BeamlineInfoURL: http://biosync.sdsc.edu/ssrl/BL14-1.html Date: 2014-01-22
MOSFLM_DETECTOR_PARAMETERS: !commented out due to use of new mosflm !DETECTOR ROTATION HORIZ ANTI FAST HORIZONTAL ORIGIN UR rectangular TYPE MARCCD !SIZE 4096 4096 HEADER 1 byte 4096 !LIMITS XMIN 0 XMAX 162.5 YMIN 0 YMAX 162.5 xscan 2048 yscan 2048 GAIN 0.3 Date: 2014-01-22
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.92 DIVERGENCE 0.250 0.030 DISPERSION 0.00020 Date: 2014-01-22
DC Date: 2014-01-16 Date: 2014-01-22
Performed By: Hsiu-Ju (Jessica) Chiu Date: 2014-01-22
Temperature (K): 100 Date: 2014-01-22
Beamline: BL14-1 Date: 2014-01-22
ImageDirectory: /data/jcsg/ssrl5/14_1/20140116/collection/FR15002A/132092/ Date: 2014-01-22
Description: d2l2s1 Date: 2014-01-22
Wavelength: 1.27814 Date: 2014-01-22
Anomalous fprimv: -4.98 Date: 2014-01-22
Anomalous fprprv: 3.86 Date: 2014-01-22
DetectorMode: undefined Date: 2014-01-22
Distance: 330.003 Date: 2014-01-22
BeamCenter X: 162.5 Date: 2014-01-22
BeamCenter Y: 162.5 Date: 2014-01-22
ImagePrefix: 132092_2 Date: 2014-01-22
ImageSuffix: mccd Date: 2014-01-22
PhiDelta: 0.50 Date: 2014-01-22
PhiStart: 99.0 Date: 2014-01-22
FrameNumber start: 1 Date: 2014-01-22
FrameNumber end: 180 Date: 2014-01-22
Dataset Comments: To id Zn sites, collected below and above Zn edge: run2 9700ev above Zn edge Date: 2014-01-22
Monochromatic_Laue: M Date: 2014-01-22
Monochromator: double crystal Si(111) Date: 2014-01-22
Optics: Vertical focusing mirror; double crystal Si(111) monochromator Date: 2014-01-22
Denzo Detector Format: ccd unsupported-m325 Date: 2014-01-22
Denzo Detector Format xdispsize: 810 Date: 2014-01-22
Denzo Beamline Parameters: [overload value 65535] [film rotation 90.0] air absorption length 3500 monochromator 0.87 cassette rotx 0.0 roty 0.0 rotz 0.00 radial offset 0.000 angular offset 0.000 Date: 2014-01-22
Denzo XDisp Peaksize: 3 Date: 2014-01-22
XDS Detector Parameters: DETECTOR=CCDCHESS MINIMUM_VALID_PIXEL_VALUE=0 OVERLOAD=65000 DIRECTION_OF_DETECTOR_X-AXIS= 1.0 0.0 0.0 DIRECTION_OF_DETECTOR_Y-AXIS= 0.0 1.0 0.0 !Half corner is ~1.2, Full CCD 1.4, 1.0 for no corner TRUSTED_REGION=0.0 1.2 NX=4096 NY=4096 QX=0.079345 QY=0.079345 Date: 2014-01-22
XDS Beamline Parameters: POLARIZATION_PLANE_NORMAL= 0.0 1.0 0.0 INCIDENT_BEAM_DIRECTION=0.0 0.0 1.0 FRACTION_OF_POLARIZATION=0.92 !SSRL ! 0.5 for unpolarized beam AIR=0.001 !Air absorption coefficient of x-rays Date: 2014-01-22
XDS Image Format: DIRECT TIFF Date: 2014-01-22

STAGE: Integration

Collection: 116915 Edit Cell: 1 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116914 Cell: 1

Integration Log File: integrate.log Date: 2013-05-09
Integration Reflection File: integrate.mtz Date: 2013-05-09
Integration Name: l1s1 Date: 2013-05-09
Integration Comments: XSOLVE processing; mosfilm integration of the inflection set in p3 Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Integration Program: MOSFLM Date: 2013-05-09
Program Version: 7.0.9 Date: 2013-05-09
Integration Date: 2013-05-09 Date: 2013-05-09

Collection: 116915 Edit Cell: 2 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116914 Cell: 2

Integration Log File: integrate.log Date: 2013-05-09
Integration Reflection File: integrate.mtz Date: 2013-05-09
Integration Name: l2s1 Date: 2013-05-09
Integration Comments: XSOLVE processing; mosfilm integration of the remote set in p3 Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Integration Program: MOSFLM Date: 2013-05-09
Program Version: 7.0.9 Date: 2013-05-09
Integration Date: 2013-05-09 Date: 2013-05-09

Collection: 116915 Edit Cell: 3 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116914 Cell: 3

Integration Log File: integrate.log Date: 2013-05-09
Integration Reflection File: integrate.mtz Date: 2013-05-09
Integration Name: l3s1 Date: 2013-05-09
Integration Comments: XSOLVE processing; mosfilm integration of the peak set in p3 Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Integration Program: MOSFLM Date: 2013-05-09
Program Version: 7.0.9 Date: 2013-05-09
Integration Date: 2013-05-09 Date: 2013-05-09

Collection: 116915 Edit Cell: 4 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116914 Cell: 1

Integration Log File: INTEGRATE.LP Date: 2013-08-29
Integration Reflection File: INTEGRATE.HKL Date: 2013-08-29
Integration Name: l1_xds Date: 2013-08-29
Integration Comments: Data reprocessed and structure solved in P3221 sg with 1 mol/asu. XDS files from XSOLVE. Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Integration Program: XDS Date: 2013-08-29
Program Version: March 30, 2013 Date: 2013-08-29
Integration Date: 2013-08-29 Date: 2013-08-29

Collection: 116915 Edit Cell: 5 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116914 Cell: 2

Integration Log File: INTEGRATE.LP Date: 2013-08-29
Integration Reflection File: INTEGRATE.HKL Date: 2013-08-29
Integration Name: l2_xds Date: 2013-08-29
Integration Comments: Data reprocessed and structure solved in P3221 sg with 1 mol/asu. XDS files from XSOLVE. Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Integration Program: XDS Date: 2013-08-29
Program Version: March 30, 2013 Date: 2013-08-29
Integration Date: 2013-08-29 Date: 2013-08-29

Collection: 116915 Edit Cell: 6 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116914 Cell: 3

Integration Log File: INTEGRATE.LP Date: 2013-08-29
Integration Reflection File: INTEGRATE.HKL Date: 2013-08-29
Integration Name: l3_xds Date: 2013-08-29
Integration Comments: Data reprocessed and structure solved in P3221 sg with 1 mol/asu. XDS files from XSOLVE. Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Integration Program: XDS Date: 2013-08-29
Program Version: March 30, 2013 Date: 2013-08-29
Integration Date: 2013-08-29 Date: 2013-08-29

Collection: 116915 Edit Cell: 7 Edit Date: 2014-01-22 Status: Success Previous Location: Collection: 121288 Cell: 1

Integration Log File: INTEGRATE.LP Date: 2014-01-22
Integration Reflection File: INTEGRATE.HKL Date: 2014-01-22
Integration Name: d2l1i Date: 2014-01-22
Integration Comments: Integration of data set collection below Zn edge using XDS/XSOLVE Date: 2014-01-22
Performed By: 2912 Date: 2014-01-22
Integration Program: XDS Date: 2014-01-22
Program Version: November 11, 2013 Date: 2014-01-22
Integration Date: 2014-01-22 Date: 2014-01-22

Collection: 116915 Edit Cell: 8 Edit Date: 2014-01-22 Status: Success Previous Location: Collection: 121288 Cell: 2

Integration Log File: INTEGRATE.LP Date: 2014-01-22
Integration Reflection File: INTEGRATE.HKL Date: 2014-01-22
Integration Name: d2l2i Date: 2014-01-22
Integration Comments: Integration of data set collection above Zn edge using XDS/XSOLVE Date: 2014-01-22
Performed By: 2912 Date: 2014-01-22
Integration Program: XDS Date: 2014-01-22
Program Version: November 11, 2013 Date: 2014-01-22
Integration Date: 2014-01-22 Date: 2014-01-22

STAGE: Scaling

Collection: 116916 Edit Cell: 1 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116915 Cell: 1

Scale Log File: scale.log Date: 2013-05-09
Scale Reflection File: scale.mtz Date: 2013-05-09
Scale Name: l1s1 Date: 2013-05-09
Scale Comments: XSOLVE processing; mosfilm scaling of the inflection set in p3 Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Scaling program: SCALA Date: 2013-05-09
Program Version: 3.3.20 Date: 2013-05-09
Space group: P3 Date: 2013-05-09
Cell A: 75.9298 Date: 2013-05-09
Cell B: 75.9298 Date: 2013-05-09
Cell C: 174.4841 Date: 2013-05-09
Angle Alpha: 90.0000 Date: 2013-05-09
Angle Beta: 90.0000 Date: 2013-05-09
Angle Gamma: 120.0000 Date: 2013-05-09
High resolution overall: 2.500 Date: 2013-05-09
Completeness overall: 98.2 Date: 2013-05-09
Redundancy overall: 3.5 Date: 2013-05-09
Rsym(I) overall: 0.085 Date: 2013-05-09
I/sigma(I) overall: 9.5 Date: 2013-05-09
High resolution limit for highest resolution shell: 2.50 Date: 2013-05-09
Low resolution limit for highest resolution shell: 2.57 Date: 2013-05-09
Completeness shell: 95.4 Date: 2013-05-09
Redundancy shell: 3.5 Date: 2013-05-09
Rsym(I) shell: 0.728 Date: 2013-05-09
I/sigma(I) shell: 1.6 Date: 2013-05-09
Observed reflections overall: 135117 Date: 2013-05-09
Unmerged HKL File: nomerge.sca Date: 2013-05-09
Scaling Date: 2013-05-09 Date: 2013-05-09
Number of reflections: 135117 Date: 2013-05-09

Collection: 116916 Edit Cell: 2 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116915 Cell: 2

Scale Log File: scale.log Date: 2013-05-09
Scale Reflection File: scale.mtz Date: 2013-05-09
Scale Name: l2s1 Date: 2013-05-09
Scale Comments: XSOLVE processing; mosfilm scaling of the remote set in p3 Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Scaling program: SCALA Date: 2013-05-09
Program Version: 3.3.20 Date: 2013-05-09
Space group: P3 Date: 2013-05-09
Cell A: 75.9028 Date: 2013-05-09
Cell B: 75.9028 Date: 2013-05-09
Cell C: 174.4626 Date: 2013-05-09
Angle Alpha: 90.0000 Date: 2013-05-09
Angle Beta: 90.0000 Date: 2013-05-09
Angle Gamma: 120.0000 Date: 2013-05-09
High resolution overall: 2.500 Date: 2013-05-09
Completeness overall: 98.3 Date: 2013-05-09
Redundancy overall: 3.5 Date: 2013-05-09
Rsym(I) overall: 0.090 Date: 2013-05-09
I/sigma(I) overall: 9.4 Date: 2013-05-09
High resolution limit for highest resolution shell: 2.50 Date: 2013-05-09
Low resolution limit for highest resolution shell: 2.57 Date: 2013-05-09
Completeness shell: 99.8 Date: 2013-05-09
Redundancy shell: 3.6 Date: 2013-05-09
Rsym(I) shell: 0.734 Date: 2013-05-09
I/sigma(I) shell: 1.7 Date: 2013-05-09
Observed reflections overall: 135281 Date: 2013-05-09
Unmerged HKL File: nomerge.sca Date: 2013-05-09
Scaling Date: 2013-05-09 Date: 2013-05-09
Number of reflections: 135281 Date: 2013-05-09

Collection: 116916 Edit Cell: 3 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116915 Cell: 3

Scale Log File: scale.log Date: 2013-05-09
Scale Reflection File: scale.mtz Date: 2013-05-09
Scale Name: l3s1 Date: 2013-05-09
Scale Comments: XSOLVE processing; mosfilm scaling of the peak set in p3 Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Scaling program: SCALA Date: 2013-05-09
Program Version: 3.3.20 Date: 2013-05-09
Space group: P3 Date: 2013-05-09
Cell A: 76.0129 Date: 2013-05-09
Cell B: 76.0129 Date: 2013-05-09
Cell C: 174.4922 Date: 2013-05-09
Angle Alpha: 90.0000 Date: 2013-05-09
Angle Beta: 90.0000 Date: 2013-05-09
Angle Gamma: 120.0000 Date: 2013-05-09
High resolution overall: 2.560 Date: 2013-05-09
Completeness overall: 98.4 Date: 2013-05-09
Redundancy overall: 3.5 Date: 2013-05-09
Rsym(I) overall: 0.089 Date: 2013-05-09
I/sigma(I) overall: 9.3 Date: 2013-05-09
High resolution limit for highest resolution shell: 2.56 Date: 2013-05-09
Low resolution limit for highest resolution shell: 2.63 Date: 2013-05-09
Completeness shell: 99.7 Date: 2013-05-09
Redundancy shell: 3.6 Date: 2013-05-09
Rsym(I) shell: 0.665 Date: 2013-05-09
I/sigma(I) shell: 1.8 Date: 2013-05-09
Observed reflections overall: 126697 Date: 2013-05-09
Unmerged HKL File: nomerge.sca Date: 2013-05-09
Scaling Date: 2013-05-09 Date: 2013-05-09
Number of reflections: 126697 Date: 2013-05-09

Collection: 116916 Edit Cell: 4 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116915 Cell: 4

Scale Log File: XSCALE.LP Date: 2013-08-29
Scale Reflection File: scale.mtz Date: 2013-08-29
Scale Name: l1s_xds Date: 2013-08-29
Scale Comments: Data reprocessed and structure solved in P3221 sg with 1 mol/asu. XDS files from XSOLVE. Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Unmerged HKL File: nomerge.sca Date: 2013-08-29
Scaling Date: 2013-08-29 Date: 2013-08-29

Collection: 116916 Edit Cell: 5 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116915 Cell: 5

Scale Log File: XSCALE.LP Date: 2013-08-29
Scale Reflection File: scale.mtz Date: 2013-08-29
Scale Name: l2s_xds Date: 2013-08-29
Scale Comments: Data reprocessed and structure solved in P3221 sg with 1 mol/asu. XDS files from XSOLVE. Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Unmerged HKL File: nomerge.sca Date: 2013-08-29
Scaling Date: 2013-08-29 Date: 2013-08-29

Collection: 116916 Edit Cell: 6 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116915 Cell: 6

Scale Log File: XSCALE.LP Date: 2013-08-29
Scale Reflection File: scale.mtz Date: 2013-08-29
Scale Name: l3s_xds Date: 2013-08-29
Scale Comments: Data reprocessed and structure solved in P3221 sg with 1 mol/asu. XDS files from XSOLVE. Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Unmerged HKL File: nomerge.sca Date: 2013-08-29
Scaling Date: 2013-08-29 Date: 2013-08-29

Collection: 116916 Edit Cell: 7 Edit Date: 2014-01-22 Status: Success Previous Location: Collection: 116915 Cell: 7

Scale Log File: XSCALE.LP Date: 2014-01-22
Scale Reflection File: scale.mtz Date: 2014-01-22
Scale Name: d2l1s Date: 2014-01-22
Scale Comments: Scaling of data set collection below Zn edge using XSCALE/XSOLVE in P321 Date: 2014-01-22
Performed By: 2912 Date: 2014-01-22
Unmerged HKL File: nomerge.hkl Date: 2014-01-22
Scaling Date: 2014-01-22 Date: 2014-01-22

Collection: 116916 Edit Cell: 8 Edit Date: 2014-01-22 Status: Success Previous Location: Collection: 116915 Cell: 8

Scale Log File: XSCALE.LP Date: 2014-01-22
Scale Reflection File: scale.mtz Date: 2014-01-22
Scale Name: d2l2s Date: 2014-01-22
Scale Comments: Scaling of data set collection above Zn edge using XSCALE/XSOLVE in P321 Date: 2014-01-22
Performed By: 2912 Date: 2014-01-22
Unmerged HKL File: nomerge.sca Date: 2014-01-22
Scaling Date: 2014-01-22 Date: 2014-01-22

STAGE: Truncating

Collection: 116917 Edit Cell: 1 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116916 Cell: 1

Truncate Name: l1s1 Date: 2013-05-09
Truncate Comments: XSOLVE processing; mosfilm truncation of the inflection set in p32 with 3mol's/ASU(in fact there are only 2mol's) Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Truncate Log File: truncate.log Date: 2013-05-09
Truncate Reflection File: truncate.mtz Date: 2013-05-09
truncate program version: 6.3 Date: 2013-05-09
Unique reflections overall: 229482 Date: 2013-05-09
Wilson_Bfact: 65.976 Date: 2013-05-09
Truncate Date: 2013-05-09 Date: 2013-05-09
Cell A: 75.9298 Date: 2013-05-09
Cell B: 75.9298 Date: 2013-05-09
Cell C: 174.4841 Date: 2013-05-09
Angle Alpha: 90.0000 Date: 2013-05-09
Angle Beta: 90.0000 Date: 2013-05-09
Angle Gamma: 120.0000 Date: 2013-05-09
Unique Reflections: 38264 Date: 2013-05-09
Resolution Range Low: 29.081 Date: 2013-05-09
Resolution Range High: 2.500 Date: 2013-05-09

Collection: 116917 Edit Cell: 2 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116916 Cell: 2

Truncate Name: l2s1 Date: 2013-05-09
Truncate Comments: XSOLVE processing; mosfilm truncation of the remote set in p32 with 3mol's/ASU(in fact there are only 2mol's) Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Truncate Log File: truncate.log Date: 2013-05-09
Truncate Reflection File: truncate.mtz Date: 2013-05-09
truncate program version: 6.3 Date: 2013-05-09
Unique reflections overall: 229542 Date: 2013-05-09
Wilson_Bfact: 60.966 Date: 2013-05-09
Truncate Date: 2013-05-09 Date: 2013-05-09
Cell A: 75.9028 Date: 2013-05-09
Cell B: 75.9028 Date: 2013-05-09
Cell C: 174.4626 Date: 2013-05-09
Angle Alpha: 90.0000 Date: 2013-05-09
Angle Beta: 90.0000 Date: 2013-05-09
Angle Gamma: 120.0000 Date: 2013-05-09
Unique Reflections: 38274 Date: 2013-05-09
Resolution Range Low: 29.077 Date: 2013-05-09
Resolution Range High: 2.500 Date: 2013-05-09

Collection: 116917 Edit Cell: 3 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116916 Cell: 3

Truncate Name: l3s1 Date: 2013-05-09
Truncate Comments: XSOLVE processing; mosfilm truncation of the peak set in p32 with 3mol's/ASU(in fact there are only 2mol's) Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Truncate Log File: truncate.log Date: 2013-05-09
Truncate Reflection File: truncate.mtz Date: 2013-05-09
truncate program version: 6.3 Date: 2013-05-09
Unique reflections overall: 214764 Date: 2013-05-09
Wilson_Bfact: 67.591 Date: 2013-05-09
Truncate Date: 2013-05-09 Date: 2013-05-09
Cell A: 76.0129 Date: 2013-05-09
Cell B: 76.0129 Date: 2013-05-09
Cell C: 174.4922 Date: 2013-05-09
Angle Alpha: 90.0000 Date: 2013-05-09
Angle Beta: 90.0000 Date: 2013-05-09
Angle Gamma: 120.0000 Date: 2013-05-09
Unique Reflections: 35812 Date: 2013-05-09
Resolution Range Low: 29.082 Date: 2013-05-09
Resolution Range High: 2.560 Date: 2013-05-09

Collection: 116917 Edit Cell: 4 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116916 Cell: 4

Truncate Name: l1t_xds Date: 2013-08-29
Truncate Comments: Data reprocessed and structure solved in P3221 sg with 1 mol/asu. XDS files from XSOLVE. Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Truncate Log File: truncate.log Date: 2013-08-29
Truncate Reflection File: truncate.mtz Date: 2013-08-29
truncate program version: 6.3 Date: 2013-08-29
Unique reflections overall: 251988 Date: 2013-08-29
Wilson_Bfact: 71.435 Date: 2013-08-29
Truncate Date: 2013-08-29 Date: 2013-08-29
Cell A: 76.2290 Date: 2013-08-29
Cell B: 76.2290 Date: 2013-08-29
Cell C: 174.7820 Date: 2013-08-29
Angle Alpha: 90.0000 Date: 2013-08-29
Angle Beta: 90.0000 Date: 2013-08-29
Angle Gamma: 120.0000 Date: 2013-08-29
Unique Reflections: 21003 Date: 2013-08-29
Resolution Range Low: 29.130 Date: 2013-08-29
Resolution Range High: 2.502 Date: 2013-08-29

Collection: 116917 Edit Cell: 5 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116916 Cell: 5

Truncate Name: l2t_xds Date: 2013-08-29
Truncate Comments: Data reprocessed and structure solved in P3221 sg with 1 mol/asu. XDS files from XSOLVE. Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Truncate Log File: truncate.log Date: 2013-08-29
Truncate Reflection File: truncate.mtz Date: 2013-08-29
truncate program version: 6.3 Date: 2013-08-29
Unique reflections overall: 251844 Date: 2013-08-29
Wilson_Bfact: 70.520 Date: 2013-08-29
Truncate Date: 2013-08-29 Date: 2013-08-29
Cell A: 76.2020 Date: 2013-08-29
Cell B: 76.2020 Date: 2013-08-29
Cell C: 174.7210 Date: 2013-08-29
Angle Alpha: 90.0000 Date: 2013-08-29
Angle Beta: 90.0000 Date: 2013-08-29
Angle Gamma: 120.0000 Date: 2013-08-29
Unique Reflections: 20991 Date: 2013-08-29
Resolution Range Low: 29.120 Date: 2013-08-29
Resolution Range High: 2.501 Date: 2013-08-29

Collection: 116917 Edit Cell: 6 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116916 Cell: 6

Truncate Name: l3t_xds Date: 2013-08-29
Truncate Comments: Data reprocessed and structure solved in P3221 sg with 1 mol/asu. XDS files from XSOLVE. Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Truncate Log File: truncate.log Date: 2013-08-29
Truncate Reflection File: truncate.mtz Date: 2013-08-29
truncate program version: 6.3 Date: 2013-08-29
Unique reflections overall: 213528 Date: 2013-08-29
Wilson_Bfact: 73.944 Date: 2013-08-29
Truncate Date: 2013-08-29 Date: 2013-08-29
Cell A: 76.2970 Date: 2013-08-29
Cell B: 76.2970 Date: 2013-08-29
Cell C: 174.8210 Date: 2013-08-29
Angle Alpha: 90.0000 Date: 2013-08-29
Angle Beta: 90.0000 Date: 2013-08-29
Angle Gamma: 120.0000 Date: 2013-08-29
Unique Reflections: 17794 Date: 2013-08-29
Resolution Range Low: 29.137 Date: 2013-08-29
Resolution Range High: 2.650 Date: 2013-08-29

Collection: 116917 Edit Cell: 7 Edit Date: 2014-01-22 Status: Success Previous Location: Collection: 116916 Cell: 7

Truncate Name: d2l1t Date: 2014-01-22
Truncate Comments: Truncate of data set collected below Zn edge in P3221/1 mol per asu Date: 2014-01-22
Performed By: 2912 Date: 2014-01-22
Truncate Log File: truncate.log Date: 2014-01-22
Truncate Reflection File: truncate.mtz Date: 2014-01-22
truncate program version: 6.3 Date: 2014-01-22
Unique reflections overall: 200640 Date: 2014-01-22
Wilson_Bfact: 81.885 Date: 2014-01-22
Truncate Date: 2014-01-22 Date: 2014-01-22
Cell A: 76.3530 Date: 2014-01-22
Cell B: 76.3530 Date: 2014-01-22
Cell C: 175.1570 Date: 2014-01-22
Angle Alpha: 90.0000 Date: 2014-01-22
Angle Beta: 90.0000 Date: 2014-01-22
Angle Gamma: 120.0000 Date: 2014-01-22
Unique Reflections: 16720 Date: 2014-01-22
Resolution Range Low: 28.776 Date: 2014-01-22
Resolution Range High: 2.702 Date: 2014-01-22

Collection: 116917 Edit Cell: 8 Edit Date: 2014-01-22 Status: Success Previous Location: Collection: 116916 Cell: 8

Truncate Name: d2l2t Date: 2014-01-22
Truncate Comments: Truncate of data set collected above Zn edge in P3221/1 mol per asu Date: 2014-01-22
Performed By: 2912 Date: 2014-01-22
Truncate Log File: truncate.log Date: 2014-01-22
Truncate Reflection File: truncate.mtz Date: 2014-01-22
truncate program version: 6.3 Date: 2014-01-22
Unique reflections overall: 200700 Date: 2014-01-22
Wilson_Bfact: 81.604 Date: 2014-01-22
Truncate Date: 2014-01-22 Date: 2014-01-22
Cell A: 76.3450 Date: 2014-01-22
Cell B: 76.3450 Date: 2014-01-22
Cell C: 175.0240 Date: 2014-01-22
Angle Alpha: 90.0000 Date: 2014-01-22
Angle Beta: 90.0000 Date: 2014-01-22
Angle Gamma: 120.0000 Date: 2014-01-22
Unique Reflections: 16725 Date: 2014-01-22
Resolution Range Low: 28.765 Date: 2014-01-22
Resolution Range High: 2.701 Date: 2014-01-22

STAGE: Phasing

Collection: 116918 Edit Cell: 1 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116917 Cell: 1 Collection: 116917 Cell: 3 Collection: 116917 Cell: 2

Name of phasing run: ph123 Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Phasing Comments: automated XSOLVE processing with solve phasing based on 3 lambda MAD experiment Date: 2013-05-09
Phasing program: SOLVE Date: 2013-05-09
Phasing reflection file: solve.mtz Date: 2013-05-09
Phasing PRT log: ha.pdb Date: 2013-05-09
Phasing log file: solve.prt Date: 2013-05-09
Solution Type: MAD Date: 2013-05-09
Reference Wavelength: 0.97806 Date: 2013-05-09
Phasing Date: 2013-05-09 Date: 2013-05-09

Collection: 116918 Edit Cell: 2 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116917 Cell: 4 Collection: 116917 Cell: 6 Collection: 116917 Cell: 5

Name of phasing run: l123_phase_P3221 Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Phasing reflection file: eden-unique.mtz Date: 2013-08-29
Phasing PRT log: ha.pdb Date: 2013-08-29
Phasing log file: sharp_log.mmcif Date: 2013-08-29
Solution Type: MAD Date: 2013-08-29
Reference Wavelength: 0.97867 Date: 2013-08-29
Phasing Date: 2013-08-29 Date: 2013-08-29

STAGE: Density Modification

Collection: 116919 Edit Cell: 1 Edit Date: 2013-05-09 Status: Success Previous Location: Collection: 116917 Cell: 3 Collection: 116918 Cell: 1

Name of DM run: dm123 Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
DM Comments: automated XSOLVE upload; resolve DM Date: 2013-05-09
DM reflection file: resolve.mtz Date: 2013-05-09
DM log file: resolve.log Date: 2013-05-09
DM Date: 2013-05-09 Date: 2013-05-09

Collection: 116919 Edit Cell: 2 Edit Date: 2013-08-29 Status: Success Previous Location: Collection: 116917 Cell: 4 Collection: 116918 Cell: 2

Name of DM run: l123_dm_P3221 Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
DM reflection file: resolve.mtz Date: 2013-08-29
DM log file: resolve.log Date: 2013-08-29
DM Date: 2013-08-29 Date: 2013-08-29

STAGE: Tracing

Collection: 116920 Edit Cell: 1 Edit Date: 2013-05-09 Status: Solved Structure Previous Location: Collection: 116917 Cell: 3 Collection: 116919 Cell: 1 Collection: 116918 Cell: 1

Name of tracing run: tr123 Date: 2013-05-09
Performed By: 2893 Date: 2013-05-09
Tracing Comments: XSOLVE auto-processing; buccaneer tracing with missing 61 side chains on the A N-terminal portion of the molecule and 19 on B; both C-termina are disordered. Date: 2013-05-09
Tracing log file: buccaneer_start.log Date: 2013-05-09
Tracing reflection file: refine.mtz Date: 2013-05-09
Tracing PDB: refine.pdb Date: 2013-05-09
Tracing Date: 2013-05-09 Date: 2013-05-09

Collection: 116920 Edit Cell: 2 Edit Date: 2013-08-29 Status: Solved Structure Previous Location: Collection: 116917 Cell: 4 Collection: 116919 Cell: 2 Collection: 116918 Cell: 2

Name of tracing run: l123trace_P3221 Date: 2013-08-29
Performed By: 2912 Date: 2013-08-29
Tracing log file: buccaneer_start.log Date: 2013-08-29
Tracing reflection file: refine.mtz Date: 2013-08-29
Tracing PDB: buccaneer.pdb Date: 2013-08-29
Tracing Date: 2013-08-29 Date: 2013-08-29

STAGE: Refining

Collection: 118010 Edit Cell: 1 Edit Date: 2013-07-01 Status: Success Previous Location: Collection: 116920 Cell: 1 Collection: 116917 Cell: 2 Collection: 116919 Cell: 1 Collection: 116918 Cell: 1

Name of refinement run: Ref1 Date: 2013-07-01
Performed By: 2912 Date: 2013-07-01
RESOLUTION RANGE HIGH:: 2.50 Date: 2013-07-01
DATA CUTOFF (SIGMA(F)) :: 0.0 Date: 2013-07-01
COMPLETENESS (WORKING+TEST) (%) :: 98.28 Date: 2013-07-01
NUMBER OF REFLECTIONS :: 38209 Date: 2013-07-01
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2013-07-01
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2013-07-01
R VALUE (WORKING SET) :: 0.1866 Date: 2013-07-01
FREE R VALUE :: 0.2105 Date: 2013-07-01
FREE R VALUE TEST SET SIZE (%) :: 5.02 Date: 2013-07-01
FREE R VALUE TEST SET COUNT :: 1918 Date: 2013-07-01
TOTAL NUMBER OF BINS USED :: 19 Date: 2013-07-01
BIN R VALUE (WORKING SET) :: 0.2129 Date: 2013-07-01
BIN FREE R VALUE :: 0.2426 Date: 2013-07-01
B VALUES FROM WILSON PLOT (A**2) :: 66.21 Date: 2013-07-01
MEAN B VALUE (OVERALL, A**2) :: 56.14 Date: 2013-07-01
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 1.7068 Date: 2013-07-01
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: 1.7068 Date: 2013-07-01
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: -3.4136 Date: 2013-07-01
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.0000 Date: 2013-07-01
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.0000 Date: 2013-07-01
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.0000 Date: 2013-07-01
SPACE GROUP: P32 Date: 2013-07-01
Refinement Log: upload1.log Date: 2013-07-01
Reflection File: upload1.mtz Date: 2013-07-01
PDB file: upload1.pdb Date: 2013-07-01
Program: BUSTER Date: 2013-07-01
Version: 2.10.0 Date: 2013-07-01
Cell A: 75.903 Date: 2013-07-01
Cell B: 75.903 Date: 2013-07-01
Cell C: 174.463 Date: 2013-07-01
Angle Alpha: 90.00 Date: 2013-07-01
Angle Beta: 90.00 Date: 2013-07-01
Angle Gamma: 120.00 Date: 2013-07-01
CORRELATION COEFFICIENT FO-FC: 0.9383 Date: 2013-07-01
CORRELATION COEFFICIENT FO-FC FREE: 0.9212 Date: 2013-07-01
Refinement Date : 2013-07-01 Date: 2013-07-01
Refinement Technical Note: upload1.html Date: 2013-07-01
Structure Refinement Summary: upload1.txt Date: 2013-07-01

Collection: 118010 Edit Cell: 2 Edit Date: 2013-08-22 Status: Success Previous Location: Collection: 116920 Cell: 1 Collection: 116917 Cell: 2 Collection: 116919 Cell: 1 Collection: 116918 Cell: 1 Collection: 118010 Cell: 1

Name of refinement run: Ref2 Date: 2013-08-22
Performed By: 2912 Date: 2013-08-22
Refinement Comments: Addressed QC1 comments. Date: 2013-08-22
RESOLUTION RANGE HIGH:: 2.50 Date: 2013-08-22
DATA CUTOFF (SIGMA(F)) :: 0.0 Date: 2013-08-22
COMPLETENESS (WORKING+TEST) (%) :: 98.28 Date: 2013-08-22
NUMBER OF REFLECTIONS :: 38222 Date: 2013-08-22
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2013-08-22
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2013-08-22
R VALUE (WORKING SET) :: 0.1837 Date: 2013-08-22
FREE R VALUE :: 0.2090 Date: 2013-08-22
FREE R VALUE TEST SET SIZE (%) :: 5.02 Date: 2013-08-22
FREE R VALUE TEST SET COUNT :: 1918 Date: 2013-08-22
TOTAL NUMBER OF BINS USED :: 19 Date: 2013-08-22
BIN R VALUE (WORKING SET) :: 0.2090 Date: 2013-08-22
BIN FREE R VALUE :: 0.2373 Date: 2013-08-22
B VALUES FROM WILSON PLOT (A**2) :: 66.21 Date: 2013-08-22
MEAN B VALUE (OVERALL, A**2) :: 56.30 Date: 2013-08-22
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 1.7180 Date: 2013-08-22
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: 1.7180 Date: 2013-08-22
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: -3.4360 Date: 2013-08-22
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.0000 Date: 2013-08-22
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.0000 Date: 2013-08-22
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.0000 Date: 2013-08-22
SPACE GROUP: P32 Date: 2013-08-22
Refinement Log: upload2.log Date: 2013-08-22
Reflection File: upload2.mtz Date: 2013-08-22
PDB file: upload2.pdb Date: 2013-08-22
Program: BUSTER Date: 2013-08-22
Version: 2.10.0 Date: 2013-08-22
Cell A: 75.903 Date: 2013-08-22
Cell B: 75.903 Date: 2013-08-22
Cell C: 174.463 Date: 2013-08-22
Angle Alpha: 90.00 Date: 2013-08-22
Angle Beta: 90.00 Date: 2013-08-22
Angle Gamma: 120.00 Date: 2013-08-22
CORRELATION COEFFICIENT FO-FC: 0.9397 Date: 2013-08-22
CORRELATION COEFFICIENT FO-FC FREE: 0.9234 Date: 2013-08-22
Refinement Date : 2013-08-22 Date: 2013-08-22
Refinement Technical Note: upload2.html Date: 2013-08-22
Structure Refinement Summary: upload1.txt Date: 2013-08-22

Collection: 118010 Edit Cell: 3 Edit Date: 2013-09-11 Status: Success Previous Location: Collection: 116920 Cell: 2 Collection: 116917 Cell: 5 Collection: 116919 Cell: 2 Collection: 116918 Cell: 2

Name of refinement run: Ref3 Date: 2013-09-11
Performed By: 2912 Date: 2013-09-11
Refinement Comments: This third round of refinement Ref3 is first time for the structure in P3221 sg with 1 mol/asu. Previous rounds were in P32 sg with 2 mols/asu. Date: 2013-09-11
RESOLUTION RANGE HIGH:: 2.50 Date: 2013-09-11
DATA CUTOFF (SIGMA(F)) :: 0.0 Date: 2013-09-11
COMPLETENESS (WORKING+TEST) (%) :: 99.52 Date: 2013-09-11
NUMBER OF REFLECTIONS :: 20945 Date: 2013-09-11
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2013-09-11
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2013-09-11
R VALUE (WORKING SET) :: 0.1792 Date: 2013-09-11
FREE R VALUE :: 0.2085 Date: 2013-09-11
FREE R VALUE TEST SET SIZE (%) :: 5.12 Date: 2013-09-11
FREE R VALUE TEST SET COUNT :: 1072 Date: 2013-09-11
TOTAL NUMBER OF BINS USED :: 11 Date: 2013-09-11
BIN R VALUE (WORKING SET) :: 0.2173 Date: 2013-09-11
BIN FREE R VALUE :: 0.2515 Date: 2013-09-11
B VALUES FROM WILSON PLOT (A**2) :: 74.47 Date: 2013-09-11
MEAN B VALUE (OVERALL, A**2) :: 64.38 Date: 2013-09-11
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 4.4689 Date: 2013-09-11
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: 4.4689 Date: 2013-09-11
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: -8.9377 Date: 2013-09-11
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.0000 Date: 2013-09-11
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.0000 Date: 2013-09-11
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.0000 Date: 2013-09-11
SPACE GROUP: P3221 Date: 2013-09-11
Refinement Log: upload3.log Date: 2013-09-11
Reflection File: upload3.mtz Date: 2013-09-11
PDB file: upload3.pdb Date: 2013-09-11
Program: BUSTER Date: 2013-09-11
Version: 2.10.0 Date: 2013-09-11
Cell A: 76.202 Date: 2013-09-11
Cell B: 76.202 Date: 2013-09-11
Cell C: 174.721 Date: 2013-09-11
Angle Alpha: 90.00 Date: 2013-09-11
Angle Beta: 90.00 Date: 2013-09-11
Angle Gamma: 120.00 Date: 2013-09-11
CORRELATION COEFFICIENT FO-FC: 0.9429 Date: 2013-09-11
CORRELATION COEFFICIENT FO-FC FREE: 0.9281 Date: 2013-09-11
Refinement Date : 2013-09-11 Date: 2013-09-11
Refinement Technical Note: upload3.html Date: 2013-09-11
Structure Refinement Summary: upload3.txt Date: 2013-09-11

Collection: 118010 Edit Cell: 4 Edit Date: 2013-09-24 Status: Success Previous Location: Collection: 116920 Cell: 2 Collection: 116917 Cell: 5 Collection: 116919 Cell: 2 Collection: 116918 Cell: 2 Collection: 118010 Cell: 3

Name of refinement run: Ref4 Date: 2013-09-24
Performed By: 2912 Date: 2013-09-24
Refinement Comments: Addressed QC comments. Date: 2013-09-24
RESOLUTION RANGE HIGH:: 2.50 Date: 2013-09-24
DATA CUTOFF (SIGMA(F)) :: 0.0 Date: 2013-09-24
COMPLETENESS (WORKING+TEST) (%) :: 99.52 Date: 2013-09-24
NUMBER OF REFLECTIONS :: 20945 Date: 2013-09-24
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2013-09-24
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2013-09-24
R VALUE (WORKING SET) :: 0.1792 Date: 2013-09-24
FREE R VALUE :: 0.2091 Date: 2013-09-24
FREE R VALUE TEST SET SIZE (%) :: 5.12 Date: 2013-09-24
FREE R VALUE TEST SET COUNT :: 1072 Date: 2013-09-24
TOTAL NUMBER OF BINS USED :: 11 Date: 2013-09-24
BIN R VALUE (WORKING SET) :: 0.2193 Date: 2013-09-24
BIN FREE R VALUE :: 0.2565 Date: 2013-09-24
B VALUES FROM WILSON PLOT (A**2) :: 74.47 Date: 2013-09-24
MEAN B VALUE (OVERALL, A**2) :: 64.64 Date: 2013-09-24
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 4.5479 Date: 2013-09-24
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: 4.5479 Date: 2013-09-24
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: -9.0958 Date: 2013-09-24
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.0000 Date: 2013-09-24
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.0000 Date: 2013-09-24
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.0000 Date: 2013-09-24
SPACE GROUP: P3221 Date: 2013-09-24
Refinement Log: upload4.log Date: 2013-09-24
Reflection File: upload4.mtz Date: 2013-09-24
PDB file: upload4.pdb Date: 2013-09-24
Program: BUSTER Date: 2013-09-24
Version: 2.10.0 Date: 2013-09-24
Cell A: 76.202 Date: 2013-09-24
Cell B: 76.202 Date: 2013-09-24
Cell C: 174.721 Date: 2013-09-24
Angle Alpha: 90.00 Date: 2013-09-24
Angle Beta: 90.00 Date: 2013-09-24
Angle Gamma: 120.00 Date: 2013-09-24
CORRELATION COEFFICIENT FO-FC: 0.9429 Date: 2013-09-24
CORRELATION COEFFICIENT FO-FC FREE: 0.9292 Date: 2013-09-24
Refinement Date : 2013-09-24 Date: 2013-09-24
Refinement Technical Note: upload4.html Date: 2013-09-24
Structure Refinement Summary: upload4.txt Date: 2013-09-24

Collection: 118010 Edit Cell: 5 Edit Date: 2014-04-01 Status: Success Previous Location: Collection: 116920 Cell: 2 Collection: 116917 Cell: 5 Collection: 116919 Cell: 2 Collection: 116918 Cell: 2 Collection: 118010 Cell: 4

Name of refinement run: Ref5 Date: 2014-04-01
Performed By: 2912 Date: 2014-04-01
Refinement Comments: Changed ions to UNX and updated PDB header, remark 3. Need to deposit this and obsolete structure already released. Date: 2014-04-01
RESOLUTION RANGE HIGH:: 2.50 Date: 2014-04-01
DATA CUTOFF (SIGMA(F)) :: 0.0 Date: 2014-04-01
COMPLETENESS (WORKING+TEST) (%) :: 99.52 Date: 2014-04-01
NUMBER OF REFLECTIONS :: 20945 Date: 2014-04-01
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2014-04-01
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2014-04-01
R VALUE (WORKING SET) :: 0.1791 Date: 2014-04-01
FREE R VALUE :: 0.2096 Date: 2014-04-01
FREE R VALUE TEST SET SIZE (%) :: 5.12 Date: 2014-04-01
FREE R VALUE TEST SET COUNT :: 1072 Date: 2014-04-01
TOTAL NUMBER OF BINS USED :: 11 Date: 2014-04-01
BIN R VALUE (WORKING SET) :: 0.2192 Date: 2014-04-01
BIN FREE R VALUE :: 0.2554 Date: 2014-04-01
B VALUES FROM WILSON PLOT (A**2) :: 74.47 Date: 2014-04-01
MEAN B VALUE (OVERALL, A**2) :: 64.52 Date: 2014-04-01
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 4.5232 Date: 2014-04-01
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: 4.5232 Date: 2014-04-01
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: -9.0465 Date: 2014-04-01
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.0000 Date: 2014-04-01
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.0000 Date: 2014-04-01
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.0000 Date: 2014-04-01
SPACE GROUP: P3221 Date: 2014-04-01
Refinement Log: upload5_UNX_Ca.log Date: 2014-04-01
Reflection File: upload5_UNX_Ca.mtz Date: 2014-04-01
PDB file: upload5_UNX_Ca.pdb Date: 2014-04-01
Program: BUSTER Date: 2014-04-01
Version: 2.10.0 Date: 2014-04-01
Cell A: 76.202 Date: 2014-04-01
Cell B: 76.202 Date: 2014-04-01
Cell C: 174.721 Date: 2014-04-01
Angle Alpha: 90.00 Date: 2014-04-01
Angle Beta: 90.00 Date: 2014-04-01
Angle Gamma: 120.00 Date: 2014-04-01
CORRELATION COEFFICIENT FO-FC: 0.9429 Date: 2014-04-01
CORRELATION COEFFICIENT FO-FC FREE: 0.9288 Date: 2014-04-01
Refinement Date : 2014-04-01 Date: 2014-04-01
Refinement Technical Note: upload5.html Date: 2014-04-01
Structure Refinement Summary: upload4.txt Date: 2014-04-01
Matthews Coef: 3.30 Date: 2014-04-06
Solvent Percentage: 62.70 Date: 2014-04-06

STAGE: QC

Collection: 118872 Edit Cell: 1 Edit Date: 2013-08-13 Status: QC Return Previous Location: Collection: 118010 Cell: 1

QC Comments: See attached notes. Date: 2013-08-13
Performed By: 2015 Date: 2013-08-13
QC Log: qc_comments1.txt Date: 2013-08-13
QC Date: 2013-08-13 Date: 2013-08-13
QC Set Name: FR15002A_132092_qc1 Date: 2013-08-13

Collection: 118872 Edit Cell: 2 Edit Date: 2013-09-19 Status: QC Return Previous Location: Collection: 118010 Cell: 3

QC Comments: See attached notes Date: 2013-09-19
Performed By: 2015 Date: 2013-09-19
QC Log: qc_comments2.txt Date: 2013-09-19
QC Date: 2013-09-19 Date: 2013-09-19
QC Set Name: FR15002A_132092_qc2 Date: 2013-09-19

Collection: 118872 Edit Cell: 3 Edit Date: 2013-09-24 Status: QC Return Previous Location: Collection: 118010 Cell: 4

QC Comments: NA ion needs further investigation Date: 2014-04-01
Performed By: 2015 Date: 2013-09-24
QC Date: 2013-09-24 Date: 2013-09-24
QC Set Name: FR15002A_132092_qc3 Date: 2013-09-24

Collection: 118872 Edit Cell: 4 Edit Date: 2014-04-01 Status: Success Previous Location: Collection: 118010 Cell: 5

QC Comments: ready for deposition Date: 2014-04-01
Performed By: 2793 Date: 2014-04-01
QC Date: 2014-04-01 Date: 2014-04-01
QC Set Name: qc4 Date: 2014-04-01

STAGE: Validation

Collection: 119545 Edit Cell: 1 Edit Date: 2013-11-21 Status: Success Previous Location: Collection: 118872 Cell: 3
Collection: 122444 Edit Cell: 1 Edit Date: 2014-04-01 Status: In Progress Previous Location: Collection: 118872 Cell: 4

STAGE: PDB Deposition

Collection: 120543 Edit Cell: 1 Edit Date: 2013-11-21 Status: Superseded Previous Location: Collection: 119545 Cell: 1

PDB ID: 4npg Date: 2013-11-21
RCSB ID: rcsb083491 Date: 2013-11-21
PDB File: fr15002a.pdb Date: 2013-11-21
Coordinate mmCIF File: fr15002a_coor.mmCIF.gz Date: 2013-11-21
Structure factor mmCIF File: fr15002a_sf.mmCIF.gz Date: 2013-11-21
Deposition Date: 2013-11-21 Date: 2013-11-21
Superseded By: 4q1z Date: 2014-04-04

Collection: 120543 Edit Cell: 2 Edit Date: 2014-04-04 Status: Success Previous Location: Collection: 120543 Cell: 1

PDB ID: 4q1z Date: 2014-04-04
RCSB ID: rcsb085503 Date: 2014-04-04
PDB File: fr15002a.pdb Date: 2014-04-04
Coordinate mmCIF File: fr15002a_coor.mmCIF.gz Date: 2014-04-04
Structure factor mmCIF File: fr15002a_sf.mmCIF.gz Date: 2014-04-04
Deposition Date: 2014-04-04 Date: 2014-04-04

Contact Webmaster JCSG Menu