JCSG Target History

		Search JCSG

Target ID:

356938

Target Name:

33563829

Protein Accession:

NP_881400.1

Local Accession:

TB1769D

cDNA Accession:

GI|33591275:C2974537-2974271

PSCA

PDB:1vp7

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

Expression

Protein Purification

Crystallization

Crystal Hit

SDC Receiving

Screening

Data Collection

Integration

Scaling

Truncating

Phasing

Density Modification

Tracing

Refining

PDB Deposition

Proposed Target

Active Target

PCR Testing

Amplifer Generation

Orientation

Plasmid Purification

Expression

Protein Purification

Crystallization

Crystal Hit

SDC Receiving

Screening

Data Collection

Integration

Scaling

Truncating

Phasing

Density Modification

Tracing

Refining

PDB Deposition

Status View


Chrono View

Name:	Exodeoxyribonuclease VII small subunit (EC 3.1.11.6).	Start Position:	1	End Position:	88
GNF Target Alias:	DL41:MH4a-33563829-bpe-88-1-88	Sequence Type:	COMPLETE	Residues:	88
DNA Length:	264	Molecular Weight:	9621.18	Isoelectric Point:	4.29
Epsilon 280:	1490	Gravy Index:	-0.45	Species:	B. pertussis
Activated:	2	Alanine Absolute:	12	Alanine Relative:	0.1364
Arginine Absolute:	6	Arginine Relative:	0.0682	Asparagine Absolute:	1
Asparagine Relative:	0.0114	Aspartic Acid Absolute:	8	Aspartic Acid Relative:	0.0909
Cysteine Absolute:	1	Cysteine Relative:	0.0114	Glutamic Acid Absolute:	9
Glutamic Acid Relative:	0.1023	Glutamine Absolute:	8	Glutamine Relative:	0.0909
Glycine Absolute:	3	Glycine Relative:	0.0341	Histidine Absolute:	0
Histidine Relative:	0.0000	Isoleucine Absolute:	0	Isoleucine Relative:	0.0000
Leucine Absolute:	14	Leucine Relative:	0.1591	Lysine Absolute:	2
Lysine Relative:	0.0227	Methionine Absolute:	2	Methionine Relative:	0.0227
Phenylalanine Absolute:	1	Phenylalanine Relative:	0.0114	Proline Absolute:	6
Proline Relative:	0.0682	Serine Absolute:	6	Serine Relative:	0.0682
Threonine Absolute:	3	Threonine Relative:	0.0341	Tryptophan Absolute:	0
Tryptophan Relative:	0.0000	Tyrosine Absolute:	1	Tyrosine Relative:	0.0114
Valine Absolute:	5	Valine Relative:	0.0568	Project:	TM Orthologs
Comment:	gi\|33563829\|emb\|CAE43073.1\| exodeoxyribonuclease VII small subunit [Bordetella pertussis]	Selection Date:	2004-03-13

STAGE: Proposed Target

Plate: 0 Cell: 356938 Date: 2004-03-13 Status: Success

STAGE: Active Target

Plate: 25124 Cell: G04 Date: 2004-04-15 Status: Success Previous Location: Plate: 0 Cell: 356938

Sample Name: HK100:MH4a-33563829-bpe-88-1-88 Date: 2006-09-16
GNF Project Name: Orthologs of Tma Date: 2006-09-16
GNF Program Name: JCSG Date: 2006-09-16

Plate: 26722 Cell: B02 Date: 2004-07-22 Status: Success Previous Location: Plate: 0 Cell: 356938

Sample Name: DL41:MH4a-33563829-bpe-88-1-88 Date: 2006-09-16
GNF Project Name: Orthologs of Tma Date: 2006-09-16
GNF Program Name: JCSG Date: 2006-09-16

STAGE: PCR Testing

Plate: 25124 Cell: G04 Date: 2004-04-15 Status: Success Previous Location: Plate: 25124 Cell: G04
Plate: 26722 Cell: B02 Date: 2004-07-22 Status: Success Previous Location: Plate: 26722 Cell: B02

STAGE: Amplifer Generation

Plate: 25124 Cell: G04 Date: 2004-04-15 Status: Success Previous Location: Plate: 25124 Cell: G04
Plate: 26722 Cell: B02 Date: 2004-07-22 Status: Success Previous Location: Plate: 26722 Cell: B02

STAGE: Orientation

Plate: 25124 Cell: G04 Date: 2004-04-15 Status: Success Previous Location: Plate: 25124 Cell: G04
Plate: 26722 Cell: B02 Date: 2004-07-22 Status: Success Previous Location: Plate: 26722 Cell: B02

STAGE: Plasmid Purification

Plate: 25124 (C-0239) Cell: G04 Date: 2004-04-15 Status: Success Previous Location: Plate: 25124 (C-0239) Cell: G04

Clone ID: 15237 Date: 2004-07-19
Strain/Vector: HK100 Date: 2006-09-16
Clone Site: MH4a Date: 2006-09-16
Cloned Date: 2004-04-15 Date: 2006-09-16

Plate: 26722 (C-0276) Cell: B02 Date: 2004-07-22 Status: Success Previous Location: Plate: 26722 (C-0276) Cell: B02

Clone ID: 16110 Date: 2004-08-26
Strain/Vector: DL41 Date: 2006-09-16
Clone Site: MH4a Date: 2006-09-16
Cloned Date: 2004-07-22 Date: 2006-09-16

STAGE: Expression

Plate: 24720 (E-0334) Cell: A03 Date: 2004-05-18 Status: Success Previous Location: Plate: 25124 (C-0239) Cell: G04

Fermentation Date: 2004-05-18 Date: 2006-09-12
GNFuge Date: 2004-05-25 Date: 2006-09-12
Protein ID: 29784 Date: 2004-07-19
Media: Native-TB Date: 2006-09-12

Plate: 26724 (E-0361) Cell: B02 Date: 2004-07-23 Status: Success Previous Location: Plate: 26722 (C-0276) Cell: B02

Fermentation Date: 2004-07-23 Date: 2006-09-12
Protein ID: 32261 Date: 2004-08-26
Media: Se-Met Date: 2006-09-12

Plate: 26724 (E-0361) Cell: B05 Date: 2004-07-23 Status: Success Previous Location: Plate: 26722 (C-0276) Cell: B02

Fermentation Date: 2004-07-23 Date: 2006-09-12
Protein ID: 32264 Date: 2004-08-26
Media: Se-Met Date: 2006-09-12

Plate: 26724 (E-0361) Cell: B08 Date: 2004-07-23 Status: Success Previous Location: Plate: 26722 (C-0276) Cell: B02

Fermentation Date: 2004-07-23 Date: 2006-09-12
Protein ID: 32267 Date: 2004-08-26
Media: Se-Met Date: 2006-09-12

Plate: 26724 (E-0361) Cell: B11 Date: 2004-07-23 Status: Success Previous Location: Plate: 26722 (C-0276) Cell: B02

Fermentation Date: 2004-07-23 Date: 2006-09-12
Protein ID: 32270 Date: 2004-08-26
Media: Se-Met Date: 2006-09-12

STAGE: Protein Purification

Plate: 24720 (E-0334) Cell: A03 Date: 2004-05-28 Status: Success Previous Location: Plate: 24720 (E-0334) Cell: A03

Purified Concentration (mg/mL): 18.0 Date: 2006-09-12

Plate: 26724 (E-0361) Cell: B02 Date: 2004-08-02 Status: Success Previous Location: Plate: 26724 (E-0361) Cell: B02

Purified Concentration (mg/mL): 15.0 Date: 2006-09-12

Plate: 26724 (E-0361) Cell: B05 Date: 2004-08-26 Status: Success Previous Location: Plate: 26724 (E-0361) Cell: B05
Plate: 26724 (E-0361) Cell: B08 Date: 2004-08-26 Status: Success Previous Location: Plate: 26724 (E-0361) Cell: B08
Plate: 26724 (E-0361) Cell: B11 Date: 2004-08-26 Status: Success Previous Location: Plate: 26724 (E-0361) Cell: B11

STAGE: Crystallization

Plate: 25914 (G0005066) Cell: XT Date: 2004-05-28 Status: Success Previous Location: Plate: 24720 (E-0334) Cell: A03

Screen Type: Sparse Matrix Date: 2006-09-12
Setup Date: 2004-05-28 Date: 2006-09-12
Setup Temp: 4 Date: 2006-09-12
Crystal Conditions: GNF96 Date: 2006-09-12
Drop Volume (nl): 200.0 Date: 2006-09-12
Precipitate Volume (nl): 200 Date: 2006-09-12
Reservoir Volume (ul): 50.0 Date: 2006-09-12

Plate: 26810 (G0007121) Cell: XT Date: 2004-08-02 Status: Success Previous Location: Plate: 26724 (E-0361) Cell: B02

Screen Type: Sparse Matrix Date: 2007-07-15
Setup Date: 2004-08-02 Date: 2007-07-15
Setup Temp: 4 Date: 2007-07-15
Crystal Conditions: GNF1 Date: 2007-07-15
Drop Volume (nl): 200.0 Date: 2007-07-15
Precipitate Volume (nl): 200 Date: 2007-07-15
Reservoir Volume (ul): 50.0 Date: 2007-07-15

Plate: 26811 (G0007030) Cell: XT Date: 2004-08-02 Status: Success Previous Location: Plate: 26724 (E-0361) Cell: B02

Screen Type: Sparse Matrix Date: 2006-09-12
Setup Date: 2004-08-02 Date: 2006-09-12
Setup Temp: 4 Date: 2006-09-12
Crystal Conditions: GNF2 Date: 2006-09-12
Drop Volume (nl): 200.0 Date: 2006-09-12
Precipitate Volume (nl): 200 Date: 2006-09-12
Reservoir Volume (ul): 50.0 Date: 2006-09-12

Plate: 26812 (G0007150) Cell: XT Date: 2004-08-02 Status: Success Previous Location: Plate: 26724 (E-0361) Cell: B02

Screen Type: Sparse Matrix Date: 2006-09-12
Setup Date: 2004-08-02 Date: 2006-09-12
Setup Temp: 4 Date: 2006-09-12
Crystal Conditions: GNF3 Date: 2006-09-12
Drop Volume (nl): 200.0 Date: 2006-09-12
Precipitate Volume (nl): 200 Date: 2006-09-12
Reservoir Volume (ul): 50.0 Date: 2006-09-12

Plate: 26813 (G0007204) Cell: XT Date: 2004-08-02 Status: Success Previous Location: Plate: 26724 (E-0361) Cell: B02

Screen Type: Sparse Matrix Date: 2006-09-12
Setup Date: 2004-08-02 Date: 2006-09-12
Setup Temp: 4 Date: 2006-09-12
Crystal Conditions: GNF4 Date: 2006-09-12
Drop Volume (nl): 200.0 Date: 2006-09-12
Precipitate Volume (nl): 200 Date: 2006-09-12
Reservoir Volume (ul): 50.0 Date: 2006-09-12

STAGE: Crystal Hit

Plate: 25914 (G0005066) Cell: G10 Date: 2004-05-28 Status: Success Previous Location: Plate: 25914 (G0005066) Cell: XT

Setup Date: 2004-05-28 Date: 2006-09-18
Screen Date: 2004-06-25 Date: 2006-09-18
Screen Conditions: 1.0M 1,6-Hexanediol, 0.01M CoCl2, 0.1M Acetate pH 4.6 Date: 2006-09-18

Plate: 25914 (G0005066) Cell: H06 Date: 2004-05-28 Status: Success Previous Location: Plate: 25914 (G0005066) Cell: XT

Setup Date: 2004-05-28 Date: 2006-09-18
Screen Date: 2004-06-25 Date: 2006-09-18
Screen Conditions: 12.0% PEG-20000, 0.1M MES pH 6.5 Date: 2006-09-18

Plate: 25914 (G0005066) Cell: H07 Date: 2004-05-28 Status: Success Previous Location: Plate: 25914 (G0005066) Cell: XT

Setup Date: 2004-05-28 Date: 2006-09-18
Screen Date: 2004-06-25 Date: 2006-09-18
Screen Conditions: 20.0% PEG-3350, 0.2M LiAcetate, No Buffer pH 7.8 Date: 2006-09-18

Plate: 26810 (G0007121) Cell: C01 Date: 2004-08-02 Status: Success Previous Location: Plate: 26810 (G0007121) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 0.2M NH4Acetate, 20.0% PEG-3350, No Buffer pH 7.1 Date: 2006-09-18

Plate: 26810 (G0007121) Cell: C09 Date: 2004-08-02 Status: Success Previous Location: Plate: 26810 (G0007121) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 0.2M KThioCyanate, 20.0% PEG-3350, No Buffer pH 7.0 Date: 2006-09-18

Plate: 26810 (G0007121) Cell: F10 Date: 2004-08-02 Status: Success Previous Location: Plate: 26810 (G0007121) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 40.0% Ethanol, 5.0% PEG-1000, 0.1M Phosphate Citrate pH 4.2 Date: 2006-09-18

Plate: 26811 (G0007030) Cell: B01 Date: 2004-08-02 Status: Success Previous Location: Plate: 26811 (G0007030) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 2.0M (NH4)2SO4, 0.1M TRIS pH 8.5 Date: 2006-09-18

Plate: 26811 (G0007030) Cell: C02 Date: 2004-08-02 Status: Success Previous Location: Plate: 26811 (G0007030) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 2.0M (NH4)2SO4, 2.0% PEG-400, 0.1M HEPES pH 7.5 Date: 2006-09-18

Plate: 26811 (G0007030) Cell: D12 Date: 2004-08-02 Status: Success Previous Location: Plate: 26811 (G0007030) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 0.2M Li2SO4, 20.0% PEG-3350, No Buffer pH 6.4 Date: 2006-09-18

Plate: 26811 (G0007030) Cell: G03 Date: 2004-08-02 Status: Success Previous Location: Plate: 26811 (G0007030) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 0.2M MgCl2, 40.0% PEG-400, 0.1M Citrate pH 5.5 Date: 2006-09-18

Plate: 26811 (G0007030) Cell: H02 Date: 2004-08-02 Status: Success Previous Location: Plate: 26811 (G0007030) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 0.2M Li2SO4, 30.0% PEG-8000, 0.1M Acetate pH 4.5 Date: 2006-09-18

Plate: 26811 (G0007030) Cell: H03 Date: 2004-08-02 Status: Success Previous Location: Plate: 26811 (G0007030) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 25.0% Ethylene-Glycol, Date: 2006-09-18

Plate: 26812 (G0007150) Cell: G07 Date: 2004-08-02 Status: Success Previous Location: Plate: 26812 (G0007150) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 1.0M LiCl, None% PEG-6000, 0.1M Citrate pH 5.0 Date: 2006-09-18

Plate: 26812 (G0007150) Cell: G08 Date: 2004-08-02 Status: Success Previous Location: Plate: 26812 (G0007150) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-30 Date: 2006-09-18
Screen Conditions: 30.0% PEG-6000, 0.1M Citrate pH 5.0 Date: 2006-09-18

Plate: 26813 (G0007204) Cell: A11 Date: 2004-08-02 Status: Success Previous Location: Plate: 26813 (G0007204) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-09 Date: 2006-09-18
Screen Conditions: 0.8M (NH4)2SO4, 0.1M Bicine pH 9.0 Date: 2006-09-18

Plate: 26813 (G0007204) Cell: D01 Date: 2004-08-02 Status: Success Previous Location: Plate: 26813 (G0007204) Cell: XT

Setup Date: 2004-08-02 Date: 2006-09-18
Screen Date: 2004-08-09 Date: 2006-09-18
Screen Conditions: 3.2M (NH4)2SO4, 0.1M TRIS pH 8.0 Date: 2006-09-18

STAGE: SDC Receiving

Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: F7 Date: 2004-09-02 Status: Success - Backfilled Previous Location: Plate: 26811 (G0007030) Cell: C02

Shipment ID: 440 Date: 2004-09-02

Cryo Conditions: 15% Ethylene-Glycol Date: 2004-09-02
Crystal Comments: triangle plate - Missing MS data Date: 2004-09-02
Ship Date: 2004-09-02 Date: 2004-09-02
Crystal Id: 12215 Date: 2004-09-02
Pin Position: 127 Date: 2004-09-02
Ship Position: SSRL 00136 Date: 2004-09-02
Mount Date: 2004-09-02 Date: 2004-09-02

Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: F8 Date: 2004-09-02 Status: Success - Backfilled Previous Location: Plate: 26811 (G0007030) Cell: C02

Shipment ID: 440 Date: 2004-09-02

Cryo Conditions: 15% Ethylene-Glycol Date: 2004-09-02
Crystal Comments: cube like - Missing MS data Date: 2004-09-02
Ship Date: 2004-09-02 Date: 2004-09-02
Crystal Id: 12216 Date: 2004-09-02
Pin Position: 1044 Date: 2004-09-02
Ship Position: SSRL 00136 Date: 2004-09-02
Mount Date: 2004-09-02 Date: 2004-09-02

Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: G1 Date: 2004-09-02 Status: Success - Backfilled Previous Location: Plate: 26811 (G0007030) Cell: C02

Shipment ID: 440 Date: 2004-09-02

Cryo Conditions: 15% Ethylene-Glycol Date: 2004-09-02
Crystal Comments: cube like - Missing MS data Date: 2004-09-02
Ship Date: 2004-09-02 Date: 2004-09-02
Crystal Id: 12217 Date: 2004-09-02
Pin Position: 984 Date: 2004-09-02
Ship Position: SSRL 00136 Date: 2004-09-02
Stop Flag: 0 Date: 2004-10-14
SDC Stage: 2810 Date: 2004-10-06
Mount Date: 2004-09-02 Date: 2004-09-02

Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: G2 Date: 2004-09-02 Status: Success - Backfilled Previous Location: Plate: 26811 (G0007030) Cell: C02

Shipment ID: 440 Date: 2004-09-02

Cryo Conditions: 15% Ethylene-Glycol Date: 2004-09-02
Crystal Comments: cube like - Missing MS data Date: 2004-09-02
Ship Date: 2004-09-02 Date: 2004-09-02
Crystal Id: 12218 Date: 2004-09-02
Ship Position: SSRL 00136 Date: 2004-09-02
Mount Date: 2004-09-02 Date: 2004-09-02

STAGE: Screening

Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: F7 Date: 2004-09-10 Status: JCSG1 Success

Image Directory: /data3/jcsg/ssrl/micro/20040910/screening Date: 2008-03-19
Xtal Quality: 0 Date: 2008-03-19
Ice Rings: 0 Date: 2008-03-19
Diffraction Quality: 0 Date: 2008-03-19
Beamline: SSRL MICR Date: 2008-03-19
Robot Y or N: 1 Date: 2008-03-19
Screen Date: 2004-09-10 Date: 2008-03-19
Freezing: CLEAR Date: 2008-03-19
Loop: OK Date: 2008-03-19
Crystal Size: CND Date: 2008-03-19
Crystal Shape: CND Date: 2008-03-19
Crystal Condition: CND Date: 2008-03-19

Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: F8 Date: 2004-09-10 Status: Success

Image Directory: /data3/jcsg/ssrl/micro/20040910/screening Date: 2008-03-19
Xtal Quality: 2 Date: 2008-03-19
Ice Rings: 0 Date: 2008-03-19
Diffraction Quality: 2 Date: 2008-03-19
Single Xtal: 1 Date: 2008-03-19
Spot Shape: 7 Date: 2008-03-19
Maximum Resolution: 10 Date: 2008-03-19
Beamline: SSRL MICR Date: 2008-03-19
Robot Y or N: 1 Date: 2008-03-19
Screen Date: 2004-09-10 Date: 2008-03-19
Freezing: CLEAR Date: 2008-03-19
Loop: OK Date: 2008-03-19
Crystal Size: CND Date: 2008-03-19
Crystal Shape: CND Date: 2008-03-19
Crystal Condition: CND Date: 2008-03-19

Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: G1 Date: 2004-09-10 Status: Success

Image Directory: /data3/jcsg/ssrl/micro/20040910/screening Date: 2008-04-22
Xtal Quality: 4 Date: 2008-04-22
Ice Rings: 0 Date: 2008-04-22
Diffraction Quality: 2 Date: 2008-04-22
Single Xtal: 1 Date: 2008-04-22
Spot Shape: 7 Date: 2008-04-22
Maximum Resolution: 3 Date: 2008-04-22
Beamline: SSRL MICR Date: 2008-04-22
Robot Y or N: 1 Date: 2008-04-22
Screen Date: 2004-09-10 Date: 2008-04-22
Freezing: CLEAR Date: 2008-04-22
Loop: OK Date: 2008-04-22
Crystal Size: CND Date: 2008-04-22
Crystal Shape: CND Date: 2008-04-22
Crystal Condition: CND Date: 2008-04-22
Comments: diffracted to 2.4A at als 8.3.1, 2004/10/13: didnt find this crystal in cassette when sorting Date: 2008-04-22

Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: G2 Date: 2004-09-10 Status: JCSG1 Success

Image Directory: /data3/jcsg/ssrl/micro/20040910/screening Date: 2008-03-19
Xtal Quality: 0 Date: 2008-03-19
Ice Rings: 0 Date: 2008-03-19
Diffraction Quality: 0 Date: 2008-03-19
Beamline: SSRL MICR Date: 2008-03-19
Robot Y or N: 1 Date: 2008-03-19
Screen Date: 2004-09-10 Date: 2008-03-19
Freezing: CLEAR Date: 2008-03-19
Loop: OK Date: 2008-03-19
Crystal Size: CND Date: 2008-03-19
Crystal Shape: CND Date: 2008-03-19
Crystal Condition: CND Date: 2008-03-19

STAGE: Data Collection

Collection: 27658 Cell: 1 Date: 2004-09-18 Status: Success - Backfilled Previous Location: Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: G1

CollectData.xml: CollectData.xml Date: 2004-09-30
Beamline.xml: beamline.xml Date: 2004-09-30
Notes file: notes.txt Date: 2004-09-30
Beamline: 8.3.1 Date: 2004-09-30
ExperimentType: X-Ray Date: 2004-09-30
Program name: DCS Date: 2004-09-30
Program version: 1.1 Date: 2004-09-30
Synchrotron: ALS Date: 2004-09-30
Detector name: Q210 Date: 2004-09-30
Detector type: CCD Date: 2004-09-30
Detector serial: 442 Date: 2004-09-30
Detector manufacturer: ADSC Date: 2004-09-30
BeamlineInfoURL: http://biosync.sdsc.edu/als/8.3.1.html Date: 2004-09-30
MOSFLM_DETECTOR_PARAMETERS: SCANNER OMEGA 90 ROTATION HORIZ ANTI FAST HORIZ ORIGIN UR RECTANG TYPE ADSC LIMITS RMIN 8 RMAX 210.0 YMAX 210.0 XMAX 210.0 XSCAN 210.0 YSCAN 210.0 ADCOFFSET 20 GAIN 0.23 NULLPIX 0 OVERLOAD CUTOFF 65534 PROFILE OPTIMIZE CUTOFF 65535 DISTORTION YSCALE 1.0000 TILT 0 TWIST 0 Date: 2004-09-30
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.9 DIVERGENCE 0.1 0.02 DISPERSION 0.0001 Date: 2004-09-30
DC Date: 2004-09-18 Date: 2004-09-30
Performed By: Qingping Xu Date: 2004-09-30
Temperature (K): 100 Date: 2004-09-30
Beamline: 8.3.1 Date: 2004-09-30
ImageDirectory: /data3/jcsg/als/8.3.1/20040918/TB1769D/12217/ Date: 2004-09-30
Description: l1s1 Date: 2004-09-30
Wavelength: 1.020035 Date: 2004-09-30
Anomalous fprimv: -11 Date: 2004-09-30
Anomalous fprprv: 3.0 Date: 2004-09-30
DetectorMode: undefined Date: 2004-09-30
Distance: 250.00 Date: 2004-09-30
BeamCenter X: 108.51 Date: 2004-09-30
BeamCenter Y: 101.87 Date: 2004-09-30
ImagePrefix: 12217_1_E1 Date: 2004-09-30
ImageSuffix: img Date: 2004-09-30
PhiDelta: 1.000 Date: 2004-09-30
PhiStart: 319.000 Date: 2004-09-30
FrameNumber start: 1 Date: 2004-09-30
FrameNumber end: 51 Date: 2004-09-30
HPSS Backup Directory: /data3/jcsg/als/8.3.1/20040918/TB1769D/12217/ Date: 2005-03-23
Monochromatic_Laue: M Date: 2005-03-14
Monochromator: Double Crystal Si(111) Date: 2005-03-14
Optics: KOHZU: Double Crystal Si(111) Date: 2005-03-14

Collection: 27658 Cell: 2 Date: 2004-09-18 Status: Success - Backfilled Previous Location: Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: G1

CollectData.xml: CollectData.xml Date: 2004-09-30
Beamline.xml: beamline.xml Date: 2004-09-30
Notes file: notes.txt Date: 2004-09-30
Beamline: 8.3.1 Date: 2004-09-30
ExperimentType: X-Ray Date: 2004-09-30
Program name: DCS Date: 2004-09-30
Program version: 1.1 Date: 2004-09-30
Synchrotron: ALS Date: 2004-09-30
Detector name: Q210 Date: 2004-09-30
Detector type: CCD Date: 2004-09-30
Detector serial: 442 Date: 2004-09-30
Detector manufacturer: ADSC Date: 2004-09-30
BeamlineInfoURL: http://biosync.sdsc.edu/als/8.3.1.html Date: 2004-09-30
MOSFLM_DETECTOR_PARAMETERS: SCANNER OMEGA 90 ROTATION HORIZ ANTI FAST HORIZ ORIGIN UR RECTANG TYPE ADSC LIMITS RMIN 8 RMAX 210.0 YMAX 210.0 XMAX 210.0 XSCAN 210.0 YSCAN 210.0 ADCOFFSET 20 GAIN 0.23 NULLPIX 0 OVERLOAD CUTOFF 65534 PROFILE OPTIMIZE CUTOFF 65535 DISTORTION YSCALE 1.0000 TILT 0 TWIST 0 Date: 2004-09-30
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.9 DIVERGENCE 0.1 0.02 DISPERSION 0.0001 Date: 2004-09-30
DC Date: 2004-09-18 Date: 2004-09-30
Performed By: Qingping Xu Date: 2004-09-30
Temperature (K): 100 Date: 2004-09-30
Beamline: 8.3.1 Date: 2004-09-30
ImageDirectory: /data3/jcsg/als/8.3.1/20040918/TB1769D/12217/ Date: 2004-09-30
Description: l2s1 Date: 2004-09-30
Wavelength: 0.979811 Date: 2004-09-30
Anomalous fprimv: -2.5 Date: 2004-09-30
Anomalous fprprv: 0 Date: 2004-09-30
DetectorMode: undefined Date: 2004-09-30
Distance: 250.00 Date: 2004-09-30
BeamCenter X: 108.51 Date: 2004-09-30
BeamCenter Y: 101.87 Date: 2004-09-30
ImagePrefix: 12217_1_E2 Date: 2004-09-30
ImageSuffix: img Date: 2004-09-30
PhiDelta: 1.000 Date: 2004-09-30
PhiStart: 319.000 Date: 2004-09-30
FrameNumber start: 1 Date: 2004-09-30
FrameNumber end: 51 Date: 2004-09-30
HPSS Backup Directory: /data3/jcsg/als/8.3.1/20040918/TB1769D/12217/ Date: 2005-03-23
Monochromatic_Laue: M Date: 2005-03-14
Monochromator: Double Crystal Si(111) Date: 2005-03-14
Optics: KOHZU: Double Crystal Si(111) Date: 2005-03-14

Collection: 27658 Cell: 3 Date: 2004-09-18 Status: Success - Backfilled Previous Location: Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: G1

CollectData.xml: CollectData.xml Date: 2004-09-30
Beamline.xml: beamline.xml Date: 2004-09-30
Notes file: notes.txt Date: 2004-09-30
Beamline: 8.3.1 Date: 2004-09-30
ExperimentType: X-Ray Date: 2004-09-30
Program name: DCS Date: 2004-09-30
Program version: 1.1 Date: 2004-09-30
Synchrotron: ALS Date: 2004-09-30
Detector name: Q210 Date: 2004-09-30
Detector type: CCD Date: 2004-09-30
Detector serial: 442 Date: 2004-09-30
Detector manufacturer: ADSC Date: 2004-09-30
BeamlineInfoURL: http://biosync.sdsc.edu/als/8.3.1.html Date: 2004-09-30
MOSFLM_DETECTOR_PARAMETERS: SCANNER OMEGA 90 ROTATION HORIZ ANTI FAST HORIZ ORIGIN UR RECTANG TYPE ADSC LIMITS RMIN 8 RMAX 210.0 YMAX 210.0 XMAX 210.0 XSCAN 210.0 YSCAN 210.0 ADCOFFSET 20 GAIN 0.23 NULLPIX 0 OVERLOAD CUTOFF 65534 PROFILE OPTIMIZE CUTOFF 65535 DISTORTION YSCALE 1.0000 TILT 0 TWIST 0 Date: 2004-09-30
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.9 DIVERGENCE 0.1 0.02 DISPERSION 0.0001 Date: 2004-09-30
DC Date: 2004-09-18 Date: 2004-09-30
Performed By: Qingping Xu Date: 2004-09-30
Temperature (K): 100 Date: 2004-09-30
Beamline: 8.3.1 Date: 2004-09-30
ImageDirectory: /data3/jcsg/als/8.3.1/20040918/TB1769D/12217/ Date: 2004-09-30
Description: l3s1 Date: 2004-09-30
Wavelength: 0.979694 Date: 2004-09-30
Anomalous fprimv: -9.7 Date: 2004-09-30
Anomalous fprprv: 5.4 Date: 2004-09-30
DetectorMode: undefined Date: 2004-09-30
Distance: 250.00 Date: 2004-09-30
BeamCenter X: 108.51 Date: 2004-09-30
BeamCenter Y: 101.87 Date: 2004-09-30
ImagePrefix: 12217_2 Date: 2004-09-30
ImageSuffix: img Date: 2004-09-30
PhiDelta: 1.000 Date: 2004-09-30
PhiStart: 319.000 Date: 2004-09-30
FrameNumber start: 1 Date: 2004-09-30
FrameNumber end: 70 Date: 2004-09-30
HPSS Backup Directory: /data3/jcsg/als/8.3.1/20040918/TB1769D/12217/ Date: 2005-03-23
Monochromatic_Laue: M Date: 2005-03-14
Monochromator: Double Crystal Si(111) Date: 2005-03-14
Optics: KOHZU: Double Crystal Si(111) Date: 2005-03-14

Collection: 27658 Cell: 4 Date: 2004-09-18 Status: Success - Backfilled Previous Location: Dewar: 26985 (Groucho-09/02/2004) Cassette: SSRL 00136 (SSRL 00136Groucho-09/02/2004) Cell: G1

CollectData.xml: CollectData.xml Date: 2004-09-30
Beamline.xml: beamline.xml Date: 2004-09-30
Notes file: notes.txt Date: 2004-09-30
Beamline: 8.3.1 Date: 2004-09-30
ExperimentType: X-Ray Date: 2004-09-30
Program name: DCS Date: 2004-09-30
Program version: 1.1 Date: 2004-09-30
Synchrotron: ALS Date: 2004-09-30
Detector name: Q210 Date: 2004-09-30
Detector type: CCD Date: 2004-09-30
Detector serial: 442 Date: 2004-09-30
Detector manufacturer: ADSC Date: 2004-09-30
BeamlineInfoURL: http://biosync.sdsc.edu/als/8.3.1.html Date: 2004-09-30
MOSFLM_DETECTOR_PARAMETERS: SCANNER OMEGA 90 ROTATION HORIZ ANTI FAST HORIZ ORIGIN UR RECTANG TYPE ADSC LIMITS RMIN 8 RMAX 210.0 YMAX 210.0 XMAX 210.0 XSCAN 210.0 YSCAN 210.0 ADCOFFSET 20 GAIN 0.23 NULLPIX 0 OVERLOAD CUTOFF 65534 PROFILE OPTIMIZE CUTOFF 65535 DISTORTION YSCALE 1.0000 TILT 0 TWIST 0 Date: 2004-09-30
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.9 DIVERGENCE 0.1 0.02 DISPERSION 0.0001 Date: 2004-09-30
DC Date: 2004-09-18 Date: 2004-09-30
Performed By: Qingping Xu Date: 2004-09-30
Temperature (K): 100 Date: 2004-09-30
Beamline: 8.3.1 Date: 2004-09-30
ImageDirectory: /data3/jcsg/als/8.3.1/20040918/TB1769D/12217/ Date: 2004-09-30
Description: l3s2 Date: 2004-09-30
Wavelength: 0.979694 Date: 2004-09-30
Anomalous fprimv: -9.7 Date: 2004-09-30
Anomalous fprprv: 5.4 Date: 2004-09-30
DetectorMode: undefined Date: 2004-09-30
Distance: 220.01 Date: 2004-09-30
BeamCenter X: 108.51 Date: 2004-09-30
BeamCenter Y: 101.88 Date: 2004-09-30
ImagePrefix: 12217_3 Date: 2004-09-30
ImageSuffix: img Date: 2004-09-30
PhiDelta: 1.000 Date: 2004-09-30
PhiStart: 28.000 Date: 2004-09-30
FrameNumber start: 1 Date: 2004-09-30
FrameNumber end: 40 Date: 2004-09-30
HPSS Backup Directory: /data3/jcsg/als/8.3.1/20040918/TB1769D/12217/ Date: 2005-03-23
Monochromatic_Laue: M Date: 2005-03-14
Monochromator: Double Crystal Si(111) Date: 2005-03-14
Optics: KOHZU: Double Crystal Si(111) Date: 2005-03-14

STAGE: Integration

Collection: 27705 Cell: 1 Date: 2004-10-01 Status: Success - Backfilled Previous Location: Collection: 27658 Cell: 1

Integration Log File: INTEGRATE.LP Date: 2004-10-01
Integration Reflection File: INTEGRATE.HKL Date: 2004-10-01
Integration Name: w0.9798 Date: 2004-10-14
Integration Comments: this should link to l2s1 Date: 2004-10-14
Performed By: 79 Date: 2004-10-14

Collection: 27705 Cell: 2 Date: 2004-10-01 Status: Success - Backfilled Previous Location: Collection: 27658 Cell: 2

Integration Log File: INTEGRATE.LP Date: 2004-10-01
Integration Reflection File: INTEGRATE.HKL Date: 2004-10-01
Integration Name: w1.02 Date: 2004-10-14
Integration Comments: link incorrect: this should link to l1s1 in collection table Date: 2004-10-14
Performed By: 79 Date: 2004-10-14

Collection: 27705 Cell: 3 Date: 2004-10-01 Status: Success - Backfilled Previous Location: Collection: 27658 Cell: 3

Integration Log File: INTEGRATE.LP Date: 2004-10-01
Integration Reflection File: INTEGRATE.HKL Date: 2004-10-01
Integration Name: w0.9796-d250 Date: 2004-10-01
Performed By: 79 Date: 2004-10-01

Collection: 27705 Cell: 4 Date: 2004-10-01 Status: Success - Backfilled Previous Location: Collection: 27658 Cell: 4

Integration Log File: F--XDSauto-TB1769D-w0.9796-s5dist220-INTEGRATE.LP Date: 2004-10-01
Integration Reflection File: F--XDSauto-TB1769D-w0.9796-s5dist220-INTEGRATE.HKL Date: 2004-10-01
Integration Name: w0.9796-d220 Date: 2004-10-01
Performed By: 79 Date: 2004-10-01

STAGE: Scaling

Collection: 27706 Cell: 1 Date: 2004-10-01 Status: Success - Backfilled Previous Location: Collection: 27705 Cell: 1

Scale Log File: F--XDSauto-TB1769D-jcsguploads-w0.9798-scala.log Date: 2004-10-01
Scale Reflection File: F--XDSauto-TB1769D-jcsguploads-w0.9798-scala.mtz Date: 2004-10-01
Scale Name: w=0.9798 Date: 2004-10-01
Performed By: 79 Date: 2004-10-01
Scaling program: SCALA Date: 2005-08-24
Program Version: 3.2.5 Date: 2005-08-24
Space group: P622 Date: 2005-08-24
Cell A: 106.9650 Date: 2005-08-24
Cell B: 106.9650 Date: 2005-08-24
Cell C: 207.0890 Date: 2005-08-24
Angle Alpha: 90.0000 Date: 2005-08-24
Angle Beta: 90.0000 Date: 2005-08-24
Angle Gamma: 120.0000 Date: 2005-08-24
High resolution overall: 2.340 Date: 2005-08-24
Low resolution overall: 29.003 Date: 2005-08-24
Completeness overall: 99.7 Date: 2005-08-24
Redundancy overall: 5.7 Date: 2005-08-24
Rsym(I) overall: 0.185 Date: 2005-08-24
I/sigma(I) overall: 9.5 Date: 2005-08-24
High resolution limit for highest resolution shell: 2.34 Date: 2005-08-24
Low resolution limit for highest resolution shell: 2.47 Date: 2005-08-24
Completeness shell: 98.4 Date: 2005-08-24
Redundancy shell: 4.3 Date: 2005-08-24
Rsym(I) shell: 0.934 Date: 2005-08-24
I/sigma(I) shell: 1.9 Date: 2005-08-24
Observed reflections overall: 30296 Date: 2005-08-24
Unmerged HKL File: F--XDSauto-TB1769D-jcsguploads-w0.9798-SCALEPACK.sca Date: 2004-10-01
Number of reflections: 171612 Date: 2005-08-24

Collection: 27706 Cell: 2 Date: 2004-10-01 Status: Success - Backfilled Previous Location: Collection: 27705 Cell: 2

Scale Log File: w1.0200-scala.log Date: 2004-10-01
Scale Reflection File: w1.0200-scala.mtz Date: 2004-10-01
Scale Name: w1.02 Date: 2004-10-01
Performed By: 79 Date: 2004-10-01
Scaling program: SCALA Date: 2005-08-24
Program Version: 3.2.5 Date: 2005-08-24
Space group: P622 Date: 2005-08-24
Cell A: 106.8540 Date: 2005-08-24
Cell B: 106.8540 Date: 2005-08-24
Cell C: 206.8900 Date: 2005-08-24
Angle Alpha: 90.0000 Date: 2005-08-24
Angle Beta: 90.0000 Date: 2005-08-24
Angle Gamma: 120.0000 Date: 2005-08-24
High resolution overall: 2.270 Date: 2005-08-24
Low resolution overall: 28.976 Date: 2005-08-24
Completeness overall: 97.8 Date: 2005-08-24
Redundancy overall: 5.2 Date: 2005-08-24
Rsym(I) overall: 0.155 Date: 2005-08-24
I/sigma(I) overall: 10.1 Date: 2005-08-24
High resolution limit for highest resolution shell: 2.27 Date: 2005-08-24
Low resolution limit for highest resolution shell: 2.39 Date: 2005-08-24
Completeness shell: 87.5 Date: 2005-08-24
Redundancy shell: 2.9 Date: 2005-08-24
Rsym(I) shell: 0.915 Date: 2005-08-24
I/sigma(I) shell: 1.5 Date: 2005-08-24
Observed reflections overall: 32355 Date: 2005-08-24
Unmerged HKL File: w1.0200-SCALEPACK.sca Date: 2004-10-01
Number of reflections: 168825 Date: 2005-08-24

Collection: 27706 Cell: 3 Date: 2004-10-01 Status: Success - Backfilled Previous Location: Collection: 27705 Cell: 3 Collection: 27705 Cell: 4

Scale Log File: w0.9796-scala.log Date: 2004-10-01
Scale Reflection File: w0.9796-scala.mtz Date: 2004-10-01
Scale Name: w0.9796-2.18A Date: 2004-10-01
Performed By: 79 Date: 2004-10-01
Scaling program: SCALA Date: 2005-08-24
Program Version: 3.2.5 Date: 2005-08-24
Space group: P622 Date: 2005-08-24
Cell A: 107.0339 Date: 2005-08-24
Cell B: 107.0339 Date: 2005-08-24
Cell C: 207.2560 Date: 2005-08-24
Angle Alpha: 90.0000 Date: 2005-08-24
Angle Beta: 90.0000 Date: 2005-08-24
Angle Gamma: 120.0000 Date: 2005-08-24
High resolution overall: 2.180 Date: 2005-08-24
Low resolution overall: 29.025 Date: 2005-08-24
Completeness overall: 98.9 Date: 2005-08-24
Redundancy overall: 11.5 Date: 2005-08-24
Rsym(I) overall: 0.164 Date: 2005-08-24
I/sigma(I) overall: 14.5 Date: 2005-08-24
High resolution limit for highest resolution shell: 2.18 Date: 2005-08-24
Low resolution limit for highest resolution shell: 2.30 Date: 2005-08-24
Completeness shell: 92.6 Date: 2005-08-24
Redundancy shell: 6.3 Date: 2005-08-24
Rsym(I) shell: 1.012 Date: 2005-08-24
I/sigma(I) shell: 2.0 Date: 2005-08-24
Observed reflections overall: 36972 Date: 2005-08-24
Unmerged HKL File: w0.9796-SCALEPACK.sca Date: 2004-10-01
Number of reflections: 425696 Date: 2005-08-24

Collection: 27706 Cell: 4 Date: 2004-10-04 Status: Success - Backfilled Previous Location: Collection: 27705 Cell: 3 Collection: 27705 Cell: 4

Scale Log File: scala.log Date: 2004-10-04
Scale Reflection File: scala.mtz Date: 2004-10-04
Scale Name: w0.9796-2.4A Date: 2004-10-04
Performed By: 79 Date: 2004-10-04
Scaling program: SCALA Date: 2005-08-24
Program Version: 3.2.5 Date: 2005-08-24
Space group: P622 Date: 2005-08-24
Cell A: 107.0300 Date: 2005-08-24
Cell B: 107.0300 Date: 2005-08-24
Cell C: 207.2600 Date: 2005-08-24
Angle Alpha: 90.0000 Date: 2005-08-24
Angle Beta: 90.0000 Date: 2005-08-24
Angle Gamma: 120.0000 Date: 2005-08-24
High resolution overall: 2.400 Date: 2005-08-24
Low resolution overall: 29.025 Date: 2005-08-24
Completeness overall: 99.9 Date: 2005-08-24
Redundancy overall: 11.7 Date: 2005-08-24
Rsym(I) overall: 0.130 Date: 2005-08-24
I/sigma(I) overall: 18.0 Date: 2005-08-24
High resolution limit for highest resolution shell: 2.40 Date: 2005-08-24
Low resolution limit for highest resolution shell: 2.53 Date: 2005-08-24
Completeness shell: 100.0 Date: 2005-08-24
Redundancy shell: 6.8 Date: 2005-08-24
Rsym(I) shell: 0.616 Date: 2005-08-24
I/sigma(I) shell: 3.6 Date: 2005-08-24
Observed reflections overall: 28264 Date: 2005-08-24
Unmerged HKL File: SCALEPACK Date: 2004-10-04
Number of reflections: 329907 Date: 2005-08-24

Collection: 27706 Cell: 5 Date: 2004-10-13 Status: Success - Backfilled Previous Location: Collection: 27705 Cell: 2

Scale Log File: F--work-TB1769D-jcsguploads-w1.0200-scala.log Date: 2004-10-13
Scale Reflection File: F--work-TB1769D-jcsguploads-w1.0200-scala.mtz Date: 2004-10-13
Scale Name: w1.02-corrected Date: 2004-10-13
Scale Comments: corrected out of bound problem for one reflection Date: 2004-10-13
Performed By: 79 Date: 2004-10-13
Scaling program: SCALA Date: 2005-08-24
Program Version: 3.2.5 Date: 2005-08-24
Space group: P622 Date: 2005-08-24
Cell A: 106.8540 Date: 2005-08-24
Cell B: 106.8540 Date: 2005-08-24
Cell C: 206.8900 Date: 2005-08-24
Angle Alpha: 90.0000 Date: 2005-08-24
Angle Beta: 90.0000 Date: 2005-08-24
Angle Gamma: 120.0000 Date: 2005-08-24
High resolution overall: 2.270 Date: 2005-08-24
Low resolution overall: 28.976 Date: 2005-08-24
Completeness overall: 97.8 Date: 2005-08-24
Redundancy overall: 5.2 Date: 2005-08-24
Rsym(I) overall: 0.155 Date: 2005-08-24
I/sigma(I) overall: 10.1 Date: 2005-08-24
High resolution limit for highest resolution shell: 2.27 Date: 2005-08-24
Low resolution limit for highest resolution shell: 2.39 Date: 2005-08-24
Completeness shell: 87.5 Date: 2005-08-24
Redundancy shell: 2.9 Date: 2005-08-24
Rsym(I) shell: 0.915 Date: 2005-08-24
I/sigma(I) shell: 1.5 Date: 2005-08-24
Observed reflections overall: 32355 Date: 2005-08-24
Unmerged HKL File: F--work-TB1769D-jcsguploads-SCALEPACK Date: 2004-10-13
Number of reflections: 168825 Date: 2005-08-24

STAGE: Truncating

Collection: 27728 Cell: 1 Date: 2004-10-01 Status: Success - Backfilled Previous Location: Collection: 27706 Cell: 1

Truncate Name: w0.9798 Date: 2004-10-01
Performed By: 79 Date: 2004-10-01
Truncate Log File: w0.9798-truncate.log Date: 2004-10-01
Truncate Reflection File: w0.9798-truncate.mtz Date: 2004-10-01
truncate program version: 5.0 Date: 2005-08-22
Unique reflections overall: 727080 Date: 2005-08-22
Wilson_Bfact: 34.042 Date: 2005-08-22
Cell A: 106.9650 Date: 2005-08-22
Cell B: 106.9650 Date: 2005-08-22
Cell C: 207.0890 Date: 2005-08-22
Angle Alpha: 90.0000 Date: 2005-08-22
Angle Beta: 90.0000 Date: 2005-08-22
Angle Gamma: 120.0000 Date: 2005-08-22

Collection: 27728 Cell: 2 Date: 2004-10-01 Status: Success - Backfilled Previous Location: Collection: 27706 Cell: 2

Truncate Name: w1.02 Date: 2004-10-01
Performed By: 79 Date: 2004-10-01
Truncate Log File: w1.0200-truncate.log Date: 2004-10-01
Truncate Reflection File: w1.0200-truncate.mtz Date: 2004-10-01
truncate program version: 5.0 Date: 2005-08-22
Unique reflections overall: 776496 Date: 2005-08-22
Wilson_Bfact: 31.348 Date: 2005-08-22
Cell A: 106.8540 Date: 2005-08-22
Cell B: 106.8540 Date: 2005-08-22
Cell C: 206.8900 Date: 2005-08-22
Angle Alpha: 90.0000 Date: 2005-08-22
Angle Beta: 90.0000 Date: 2005-08-22
Angle Gamma: 120.0000 Date: 2005-08-22

Collection: 27728 Cell: 3 Date: 2004-10-04 Status: Success - Backfilled Previous Location: Collection: 27706 Cell: 3

Truncate Name: w0.9796-2.18A Date: 2004-10-04
Performed By: 79 Date: 2004-10-04
Truncate Log File: w0.9796-truncate.log Date: 2004-10-04
Truncate Reflection File: w0.9796-truncate.mtz Date: 2004-10-04
truncate program version: 5.0 Date: 2005-08-22
Unique reflections overall: 886512 Date: 2005-08-22
Wilson_Bfact: 28.264 Date: 2005-08-22
Cell A: 107.0339 Date: 2005-08-22
Cell B: 107.0339 Date: 2005-08-22
Cell C: 207.2560 Date: 2005-08-22
Angle Alpha: 90.0000 Date: 2005-08-22
Angle Beta: 90.0000 Date: 2005-08-22
Angle Gamma: 120.0000 Date: 2005-08-22

Collection: 27728 Cell: 4 Date: 2004-10-06 Status: Success - Backfilled Previous Location: Collection: 27706 Cell: 4

Truncate Name: w0.9796-2.4-truncate Date: 2004-10-06
Truncate Comments: used in refinement Date: 2004-10-06
Performed By: 79 Date: 2004-10-06
Truncate Log File: truncate.log Date: 2004-10-06
Truncate Reflection File: truncate.mtz Date: 2004-10-06
truncate program version: 5.0 Date: 2005-08-22
Unique reflections overall: 678312 Date: 2005-08-22
Wilson_Bfact: 37.056 Date: 2005-08-22
Cell A: 107.0300 Date: 2005-08-22
Cell B: 107.0300 Date: 2005-08-22
Cell C: 207.2600 Date: 2005-08-22
Angle Alpha: 90.0000 Date: 2005-08-22
Angle Beta: 90.0000 Date: 2005-08-22
Angle Gamma: 120.0000 Date: 2005-08-22

Collection: 27728 Cell: 5 Date: 2004-10-13 Status: Success - Backfilled Previous Location: Collection: 27706 Cell: 5

Truncate Name: w1.02-corrected Date: 2004-10-13
Performed By: 79 Date: 2004-10-13
Truncate Log File: F--work-TB1769D-jcsguploads-w1.0200-truncate.log Date: 2004-10-13
Truncate Reflection File: F--work-TB1769D-jcsguploads-w1.0200-truncate.mtz Date: 2004-10-13
truncate program version: 5.0 Date: 2005-08-22
Unique reflections overall: 776496 Date: 2005-08-22
Wilson_Bfact: 31.348 Date: 2005-08-22
Cell A: 106.8540 Date: 2005-08-22
Cell B: 106.8540 Date: 2005-08-22
Cell C: 206.8900 Date: 2005-08-22
Angle Alpha: 90.0000 Date: 2005-08-22
Angle Beta: 90.0000 Date: 2005-08-22
Angle Gamma: 120.0000 Date: 2005-08-22

STAGE: Phasing

Collection: 27729 Cell: 1 Date: 2004-10-04 Status: Success - Backfilled Previous Location: Collection: 27728 Cell: 1 Collection: 27728 Cell: 3 Collection: 27728 Cell: 2

Name of phasing run: shelx-autoSHARP Date: 2004-10-04
Performed By: 79 Date: 2004-10-04
Phasing Comments: sites found by shelxd, sharp was run only to 3.0A reference wav=0.979694 Date: 2004-10-04
Phasing reflection file: eden-unique.mtz Date: 2004-10-04
Phasing PRT log: hatom.pdb Date: 2004-10-04
Phasing log file: sharp.3.0A.tgz Date: 2004-10-04
Solution Type: MAD Date: 2004-10-04
Reference Wavelength: 0.979694 Date: 2004-10-04

STAGE: Density Modification

Collection: 27730 Cell: 1 Date: 2004-10-04 Status: Success - Backfilled Previous Location: Collection: 27728 Cell: 3 Collection: 27729 Cell: 1

Name of DM run: dm Date: 2004-10-04
Performed By: 79 Date: 2004-10-04
DM Comments: This is dm mtz file from step 8, FDM, PHIDM, FOMDM are to be extracted dm/tracing procedure ======== 1. autoXDS 2. rerun sharp at 3.0A 3. run IRP with 3.0A phases 4. use built model to extract ncs operators 5. dm/ncs averaging extending phases from 3.5A 6. wARP on dm map get most complete model (A). 7. rerun dm2 with improved mask 8. rerun wARP with improved dm2 phases 4 mol with good trace, two mol fragmented best A chain/E chain 9. overlay best model onto original model used for dm mask use ncs ops to generate 6 copy rigid body refinement Date: 2004-10-04
DM reflection file: w0.9796-truncate-wHL_dm2.mtz Date: 2004-10-04
DM log file: dm2.log Date: 2004-10-04

STAGE: Tracing

Collection: 27731 Cell: 1 Date: 2004-10-04 Status: Success - Backfilled Previous Location: Collection: 27728 Cell: 3 Collection: 27730 Cell: 1 Collection: 27729 Cell: 1

Name of tracing run: dm-wARP Date: 2004-10-04
Performed By: 79 Date: 2004-10-04
Tracing program: CCP4 - Arp Warp Date: 2004-10-04
Tracing log file: 4_arp_warp.log Date: 2004-10-04
Tracing reflection file: 4_warpNtrace.mtz Date: 2004-10-04
Tracing PDB: 4_warpNtrace.pdb Date: 2004-10-04
Tracing Program Version: 1.3.9 Date: 2004-10-04

STAGE: Refining

Collection: 27759 Cell: 1 Date: 2004-10-06 Status: Success - Backfilled Previous Location: Collection: 27731 Cell: 1 Collection: 27728 Cell: 4 Collection: 27730 Cell: 1 Collection: 27729 Cell: 1

Name of refinement run: ref1 Date: 2004-10-06
Performed By: 79 Date: 2004-10-06
Refinement Comments: 3 dimers; Difficult to model areas: E79-80,F79-80,F33-39,N-teminus PEG are difficult to model correctly. Date: 2004-10-06
REFINEMENT TARGET :: MAXIMUM LIKELIHOOD WITH PHASES Date: 2004-12-20
RESOLUTION RANGE HIGH:: 2.40 Date: 2004-12-20
RESOLUTION RANGE LOW:: 208.51 Date: 2004-12-20
DATA CUTOFF (SIGMA(F)) :: NONE Date: 2004-12-20
COMPLETENESS (WORKING+TEST) (%) :: 99.88 Date: 2004-12-20
NUMBER OF REFLECTIONS :: 26875 Date: 2004-12-20
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2004-12-20
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2004-12-20
R VALUE (WORKING SET) :: 0.19734 Date: 2004-12-20
FREE R VALUE :: 0.24490 Date: 2004-12-20
FREE R VALUE TEST SET SIZE (%) :: 4.9 Date: 2004-12-20
FREE R VALUE TEST SET COUNT :: 1388 Date: 2004-12-20
TOTAL NUMBER OF BINS USED :: 20 Date: 2004-12-20
BIN RESOLUTION RANGE HIGH (A) :: 2.400 Date: 2004-12-20
BIN RESOLUTION RANGE LOW (A) :: 2.463 Date: 2004-12-20
REFLECTIONS IN BIN (WORKING SET) :: 1965 Date: 2004-12-20
BIN R VALUE (WORKING SET) :: 0.224 Date: 2004-12-20
BIN FREE R VALUE :: 0.301 Date: 2004-12-20
BIN FREE R VALUE TEST SET COUNT :: 84 Date: 2004-12-20
MEAN B VALUE (OVERALL, A**2) :: 28.058 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 1.32 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: 1.32 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: -1.97 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.66 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.00 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.00 Date: 2004-12-20
SPACE GROUP: P622 Date: 2004-12-20
MAIN-CHAIN ANGLE RMS (A**2) :: 1.619 Date: 2004-12-20
BOND LENGTHS RMS DEVIATIONS (A) :: 0.016 Date: 2004-12-20
Refinement Log: b63.ref.log Date: 2004-10-06
Reflection File: refmac.mtz Date: 2004-10-06
PDB file: Final1.pdb Date: 2004-10-06
Program: REFMAC Date: 2004-12-20
Version: 5.2.0005 Date: 2004-12-20
Cell A: 107.030 Date: 2004-12-20
Cell B: 107.030 Date: 2004-12-20
Cell C: 207.260 Date: 2004-12-20
Angle Alpha: 90.00 Date: 2004-12-20
Angle Beta: 90.00 Date: 2004-12-20
Angle Gamma: 120.00 Date: 2004-12-20
ALL ATOMS: 3313 Date: 2004-12-20
ESU BASED ON R VALUE: 0.238 Date: 2004-12-20
ESU BASED ON FREE R VALUE: 0.210 Date: 2004-12-20
ESU BASED ON MAXIMUM LIKELIHOOD: 0.149 Date: 2004-12-20
ESU FOR B VALUE BASED ON MAXIMUM LIKELIHOOD: 12.254 Date: 2004-12-20
CORRELATION COEFFICIENT FO-FC: 0.943 Date: 2004-12-20
CORRELATION COEFFICIENT FO-FC FREE: 0.907 Date: 2004-12-20
BOND LENGTHS REFINED ATOMS - LENGTH COUNT: 3204 Date: 2004-12-20
BOND LENGTHS REFINED ATOMS - LENGTH WEIGHT: 0.022 Date: 2004-12-20
BOND ANGLES REFINED ATOMS - ANGLE WEIGHT: 2.022 Date: 2004-12-20
CHIRAL-CENTER RESTRAINTS RMS: 0.087 Date: 2004-12-20
TORSION ANGLES, PERIOD COUNT: 411::139::539::31 Date: 2004-12-20
TORSION ANGLES, PERIOD RMS: 4.995::36.841::16.113::17.106 Date: 2004-12-20
TORSION ANGLES, PERIOD WEIGHT: 5.000::24.676::15.000::15.000 Date: 2004-12-20
CHIRAL-CENTER RESTRAINTS COUNT: 519 Date: 2004-12-20
CHIRAL-CENTER RESTRAINTS WEIGHT: 0.200 Date: 2004-12-20
GENERAL PLANES REFINED ATOMS COUNT: 2377 Date: 2004-12-20
GENERAL PLANES REFINED ATOMS RMS: 0.005 Date: 2004-12-20
GENERAL PLANES REFINED ATOMS WEIGHT: 0.020 Date: 2004-12-20
NON-BONDED CONTACTS REFINED ATOMS COUNT: 1417 Date: 2004-12-20
NON-BONDED CONTACTS REFINED ATOMS RMS: 0.217 Date: 2004-12-20
NON-BONDED CONTACTS REFINED ATOMS WEIGHT: 0.200 Date: 2004-12-20
H-BOND COUNT: 139 Date: 2004-12-20
H-BOND RMS: 0.122 Date: 2004-12-20
H-BOND WEIGHT: 0.200 Date: 2004-12-20
SYMMETRY VDW REFINED ATOMS COUNT: 79 Date: 2004-12-20
SYMMETRY VDW REFINED ATOMS RMS: 0.202 Date: 2004-12-20
SYMMETRY VDW REFINED ATOMS WEIGHT: 0.200 Date: 2004-12-20
MAIN-CHAIN BOND REFINED ATOMS COUNT: 2157 Date: 2004-12-20
MAIN-CHAIN BOND REFINED ATOMS RMS: 2.505 Date: 2004-12-20
MAIN-CHAIN BOND REFINED ATOMS WEIGHT: 3.000 Date: 2004-12-20
MAIN-CHAIN ANGLE REFINED ATOMS COUNT: 3336 Date: 2004-12-20
MAIN-CHAIN ANGLE REFINED ATOMS RMS: 3.814 Date: 2004-12-20
MAIN-CHAIN ANGLE REFINED ATOMS WEIGHT: 5.000 Date: 2004-12-20
SIDE-CHAIN BOND REFINED ATOMS COUNT: 1132 Date: 2004-12-20
SIDE-CHAIN BOND REFINED ATOMS RMS: 7.934 Date: 2004-12-20
SIDE-CHAIN BOND REFINED ATOMS WEIGHT: 8.000 Date: 2004-12-20
SIDE-CHAIN ANGLE REFINED ATOMS COUNT: 995 Date: 2004-12-20
SIDE-CHAIN ANGLE REFINED ATOMS RMS: 11.071 Date: 2004-12-20
SIDE-CHAIN ANGLE REFINED ATOMS WEIGHT: 11.000 Date: 2004-12-20
METHOD USED: BABINET MODEL WITH MASK Date: 2004-12-20
VDW PROBE RADIUS: 1.20 Date: 2004-12-20
ION PROBE RADIUS: 0.80 Date: 2004-12-20
SHRINKAGE RADIUS: 0.80 Date: 2004-12-20

Collection: 27759 Cell: 2 Date: 2004-10-11 Status: Success - Backfilled Previous Location: Collection: 27731 Cell: 1 Collection: 27728 Cell: 4 Collection: 27730 Cell: 1 Collection: 27729 Cell: 1 Collection: 27759 Cell: 1

Name of refinement run: ref2 Date: 2004-10-11
Performed By: 79 Date: 2004-10-11
Refinement Comments: refined by Qingping, QC'ed by Chris ==fix removed all PEG and EDO removed waters too far away removed E80/F80 add H does not improve refinement very difficult to get TLS refinement stable, so leave it alone. Notice: the coodinates are only refined two cycles, this is intentional since otherwise E79/F79 would move to density originally occupied by E80/F80. Since the coordinates are already converged, so this shouldn't be a problem. ===QC comments I've looked over TB1769D and it looks pretty good. PDB/refinement: - try refinement with riding hydrogens - some "MAKE_U_POSITIVE" errors, maybe change TLS definitions? Maybe to match with the NCS description? - should the EDO be listed in the middle of the PEG's? Seems like it would make more sense to have it at the end or beginning. Molprobity: - 2 ramachandran outliers (E/F79) - 4.8% rotamers - clash 7 ADIT: *** change F34 from MET to MSE *** SSTS: - okay Model: - wat with no/weak density: 87 79 77 76 65 86 - add back: B78 - maybe PEG4 would be better modeled as EDO? etter modeled as EDO? Date: 2004-10-11
REFINEMENT TARGET :: MAXIMUM LIKELIHOOD WITH PHASES Date: 2004-12-20
RESOLUTION RANGE HIGH:: 2.40 Date: 2004-12-20
RESOLUTION RANGE LOW:: 208.51 Date: 2004-12-20
DATA CUTOFF (SIGMA(F)) :: NONE Date: 2004-12-20
COMPLETENESS (WORKING+TEST) (%) :: 99.88 Date: 2004-12-20
NUMBER OF REFLECTIONS :: 26875 Date: 2004-12-20
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2004-12-20
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2004-12-20
R VALUE (WORKING SET) :: 0.20268 Date: 2004-12-20
FREE R VALUE :: 0.24440 Date: 2004-12-20
FREE R VALUE TEST SET SIZE (%) :: 4.9 Date: 2004-12-20
FREE R VALUE TEST SET COUNT :: 1388 Date: 2004-12-20
TOTAL NUMBER OF BINS USED :: 20 Date: 2004-12-20
BIN RESOLUTION RANGE HIGH (A) :: 2.400 Date: 2004-12-20
BIN RESOLUTION RANGE LOW (A) :: 2.463 Date: 2004-12-20
REFLECTIONS IN BIN (WORKING SET) :: 1965 Date: 2004-12-20
BIN R VALUE (WORKING SET) :: 0.228 Date: 2004-12-20
BIN FREE R VALUE :: 0.310 Date: 2004-12-20
BIN FREE R VALUE TEST SET COUNT :: 84 Date: 2004-12-20
MEAN B VALUE (OVERALL, A**2) :: 32.774 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 1.31 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: 1.31 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: -1.97 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.66 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.00 Date: 2004-12-20
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.00 Date: 2004-12-20
SPACE GROUP: P622 Date: 2004-12-20
MAIN-CHAIN ANGLE RMS (A**2) :: 1.605 Date: 2004-12-20
BOND LENGTHS RMS DEVIATIONS (A) :: 0.016 Date: 2004-12-20
Refinement Log: b63.ref.log Date: 2004-10-11
Reflection File: refmac.mtz Date: 2004-10-11
PDB file: Final2.pdb Date: 2004-10-11
Program: REFMAC Date: 2004-12-20
Version: 5.2.0005 Date: 2004-12-20
Cell A: 107.030 Date: 2004-12-20
Cell B: 107.030 Date: 2004-12-20
Cell C: 207.260 Date: 2004-12-20
Angle Alpha: 90.00 Date: 2004-12-20
Angle Beta: 90.00 Date: 2004-12-20
Angle Gamma: 120.00 Date: 2004-12-20
ALL ATOMS: 3262 Date: 2004-12-20
ESU BASED ON R VALUE: 0.240 Date: 2004-12-20
ESU BASED ON FREE R VALUE: 0.208 Date: 2004-12-20
ESU BASED ON MAXIMUM LIKELIHOOD: 0.150 Date: 2004-12-20
ESU FOR B VALUE BASED ON MAXIMUM LIKELIHOOD: 12.479 Date: 2004-12-20
CORRELATION COEFFICIENT FO-FC: 0.940 Date: 2004-12-20
CORRELATION COEFFICIENT FO-FC FREE: 0.906 Date: 2004-12-20
BOND LENGTHS REFINED ATOMS - LENGTH COUNT: 3160 Date: 2004-12-20
BOND LENGTHS REFINED ATOMS - LENGTH WEIGHT: 0.022 Date: 2004-12-20
BOND ANGLES REFINED ATOMS - ANGLE WEIGHT: 2.015 Date: 2004-12-20
CHIRAL-CENTER RESTRAINTS RMS: 0.087 Date: 2004-12-20
TORSION ANGLES, PERIOD COUNT: 409::139::539::31 Date: 2004-12-20
TORSION ANGLES, PERIOD RMS: 4.946::36.728::16.045::17.055 Date: 2004-12-20
TORSION ANGLES, PERIOD WEIGHT: 5.000::24.676::15.000::15.000 Date: 2004-12-20
CHIRAL-CENTER RESTRAINTS COUNT: 517 Date: 2004-12-20
CHIRAL-CENTER RESTRAINTS WEIGHT: 0.200 Date: 2004-12-20
GENERAL PLANES REFINED ATOMS COUNT: 2369 Date: 2004-12-20
GENERAL PLANES REFINED ATOMS RMS: 0.005 Date: 2004-12-20
GENERAL PLANES REFINED ATOMS WEIGHT: 0.020 Date: 2004-12-20
NON-BONDED CONTACTS REFINED ATOMS COUNT: 1407 Date: 2004-12-20
NON-BONDED CONTACTS REFINED ATOMS RMS: 0.216 Date: 2004-12-20
NON-BONDED CONTACTS REFINED ATOMS WEIGHT: 0.200 Date: 2004-12-20
H-BOND COUNT: 137 Date: 2004-12-20
H-BOND RMS: 0.120 Date: 2004-12-20
H-BOND WEIGHT: 0.200 Date: 2004-12-20
SYMMETRY VDW REFINED ATOMS COUNT: 74 Date: 2004-12-20
SYMMETRY VDW REFINED ATOMS RMS: 0.204 Date: 2004-12-20
SYMMETRY VDW REFINED ATOMS WEIGHT: 0.200 Date: 2004-12-20
MAIN-CHAIN BOND REFINED ATOMS COUNT: 2146 Date: 2004-12-20
MAIN-CHAIN BOND REFINED ATOMS RMS: 2.903 Date: 2004-12-20
MAIN-CHAIN BOND REFINED ATOMS WEIGHT: 3.000 Date: 2004-12-20
MAIN-CHAIN ANGLE REFINED ATOMS COUNT: 3322 Date: 2004-12-20
MAIN-CHAIN ANGLE REFINED ATOMS RMS: 3.852 Date: 2004-12-20
MAIN-CHAIN ANGLE REFINED ATOMS WEIGHT: 5.000 Date: 2004-12-20
SIDE-CHAIN BOND REFINED ATOMS COUNT: 1098 Date: 2004-12-20
SIDE-CHAIN BOND REFINED ATOMS RMS: 7.925 Date: 2004-12-20
SIDE-CHAIN BOND REFINED ATOMS WEIGHT: 8.000 Date: 2004-12-20
SIDE-CHAIN ANGLE REFINED ATOMS COUNT: 966 Date: 2004-12-20
SIDE-CHAIN ANGLE REFINED ATOMS RMS: 11.232 Date: 2004-12-20
SIDE-CHAIN ANGLE REFINED ATOMS WEIGHT: 11.000 Date: 2004-12-20
METHOD USED: BABINET MODEL WITH MASK Date: 2004-12-20
VDW PROBE RADIUS: 1.20 Date: 2004-12-20
ION PROBE RADIUS: 0.80 Date: 2004-12-20
SHRINKAGE RADIUS: 0.80 Date: 2004-12-20

STAGE: PDB Deposition

Collection: 27759 Cell: 2 Date: 2004-10-14 Status: Success - Backfilled Previous Location: Collection: 27759 Cell: 2 Collection: 27759 Cell: 2 Collection: 27759 Cell: 2 Collection: 27759 Cell: 2 Collection: 27759 Cell: 2

PDB ID: 1vp7 Date: 2004-10-15
RCSB ID: rcsb002031 Date: 2004-10-15
PDB File: C--dep-tb1769d-NP_881400.1.pdb Date: 2004-10-15
Coordinate mmCIF File: C--dep-tb1769d-NP_881400.1_phase.hkl Date: 2004-10-15
Structure factor mmCIF File: C--dep-tb1769d-NP_refine.hkl Date: 2004-10-15
Deposition Date: 2004-10-14 Date: 2004-10-15


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