JCSG Target History

Target ID:	398981
Target Name:	MI4130F		Protein Accession:	YP_001050605.1		Local Accession:	MI4130F		cDNA Accession:	REF\|NC_009035.1\|:C49658-48960		PSCA	PDB:3nwp

Target ID:

398981

Target Name:

MI4130F

Protein Accession:

YP_001050605.1

Local Accession:

MI4130F

cDNA Accession:

REF|NC_009035.1|:C49658-48960

PSCA

PDB:3nwp

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:	6-phosphogluconolactonase	Start Position:	1	End Position:	232
GNF Target Alias:	HK100:SpeedET-MI4130F-sba-232-1-232	Sequence Type:	COMPLETE	Residues:	232
DNA Length:	696	Molecular Weight:	25424.48	Isoelectric Point:	5.97
Epsilon 280:	26470	Gravy Index:	-0.13	Species:	S. baltica OS155
Activated:	1	Alanine Absolute:	28	Alanine Relative:	0.1207
Arginine Absolute:	12	Arginine Relative:	0.0517	Asparagine Absolute:	9
Asparagine Relative:	0.0388	Aspartic Acid Absolute:	13	Aspartic Acid Relative:	0.0560
Cysteine Absolute:	3	Cysteine Relative:	0.0129	Glutamic Acid Absolute:	13
Glutamic Acid Relative:	0.0560	Glutamine Absolute:	11	Glutamine Relative:	0.0474
Glycine Absolute:	10	Glycine Relative:	0.0431	Histidine Absolute:	5
Histidine Relative:	0.0216	Isoleucine Absolute:	8	Isoleucine Relative:	0.0345
Leucine Absolute:	25	Leucine Relative:	0.1078	Lysine Absolute:	11
Lysine Relative:	0.0474	Methionine Absolute:	6	Methionine Relative:	0.0259
Phenylalanine Absolute:	9	Phenylalanine Relative:	0.0388	Proline Absolute:	9
Proline Relative:	0.0388	Serine Absolute:	23	Serine Relative:	0.0991
Threonine Absolute:	13	Threonine Relative:	0.0560	Tryptophan Absolute:	4
Tryptophan Relative:	0.0172	Tyrosine Absolute:	3	Tyrosine Relative:	0.0129
Valine Absolute:	17	Valine Relative:	0.0733	Project:	Mega families assigned to JCSG 08-2008
Selection Date:	2008-09-26	PFAM:	pdb file loaded for [Hinxton #149135]

STAGE: Proposed Target

Plate: 0 Cell: 398981 Date: 2008-09-26 Status: Success

STAGE: Active Target

Plate: 73872 Cell: F07 Date: 2009-02-12 Status: Success Previous Location: Plate: 0 Cell: 398981

Sample Name: HK100:SpeedET-MI4130F-sba-232-1-232 Date: 2009-03-15
GNF Project Name: PSI2_MegaFamiliesProj6_2695(MI) Date: 2009-03-15
GNF Program Name: JCSG Date: 2009-03-15

STAGE: PCR Testing

Plate: 73872 Cell: F07 Date: 2009-02-12 Status: Success Previous Location: Plate: 73872 Cell: F07

STAGE: Amplifer Generation

Plate: 73872 Cell: F07 Date: 2009-02-12 Status: Success Previous Location: Plate: 73872 Cell: F07

STAGE: Orientation

Plate: 73872 Cell: F07 Date: 2009-02-12 Status: Success Previous Location: Plate: 73872 Cell: F07

STAGE: Plasmid Purification

Plate: 73872 (C-0689) Cell: F07 Date: 2009-02-12 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

Clone ID: 56297 Date: 2009-02-15
Strain/Vector: HK100 Date: 2009-03-15
Clone Site: SpeedET Date: 2009-03-15
Cloned Date: 2009-02-12 Date: 2009-03-15

STAGE: Micro Expression

Plate: 73875 Cell: F07 Date: 2009-02-13 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

STAGE: Expression

Plate: 75739 (E-1767) Cell: A10 Date: 2009-03-25 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

Comment: Used avg of results from LCMS in F and G035 Date: 2010-07-14
Fermentation Date: 2009-03-25 Date: 2010-07-14
GNFuge Date: 2009-04-06 Date: 2010-07-14
Protein ID: 262746 Date: 2009-03-27
Media: Met-Inhibition Date: 2010-07-14

Plate: 75739 (E-1767) Cell: B10 Date: 2009-03-25 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

Fermentation Date: 2009-03-25 Date: 2010-07-14
GNFuge Date: 2009-04-06 Date: 2010-07-14
Protein ID: 262758 Date: 2009-03-27
Media: Met-Inhibition Date: 2009-05-03

Plate: 75739 (E-1767) Cell: C10 Date: 2009-03-25 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

Fermentation Date: 2009-03-25 Date: 2010-07-14
GNFuge Date: 2009-04-06 Date: 2010-07-14
Protein ID: 262770 Date: 2009-03-27
Media: Met-Inhibition Date: 2009-05-03

Plate: 75739 (E-1767) Cell: D10 Date: 2009-03-25 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

Fermentation Date: 2009-03-25 Date: 2010-07-14
GNFuge Date: 2009-04-06 Date: 2010-07-14
Protein ID: 262782 Date: 2009-03-27
Media: Met-Inhibition Date: 2009-05-03

Plate: 75739 (E-1767) Cell: E10 Date: 2009-03-25 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

Fermentation Date: 2009-03-25 Date: 2010-07-14
GNFuge Date: 2009-04-06 Date: 2010-07-14
Protein ID: 262794 Date: 2009-03-27
Media: Met-Inhibition Date: 2009-05-03

Plate: 75739 (E-1767) Cell: F10 Date: 2009-03-25 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

Fermentation Date: 2009-03-25 Date: 2010-07-14
GNFuge Date: 2009-04-06 Date: 2010-07-14
Protein ID: 262806 Date: 2009-03-27
Media: Met-Inhibition Date: 2009-05-03

Plate: 75739 (E-1767) Cell: G10 Date: 2009-03-25 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

Fermentation Date: 2009-03-25 Date: 2010-07-14
GNFuge Date: 2009-04-06 Date: 2010-07-14
Protein ID: 262818 Date: 2009-03-27
Media: Met-Inhibition Date: 2009-05-03

Plate: 75739 (E-1767) Cell: H10 Date: 2009-03-25 Status: Success Previous Location: Plate: 73872 (C-0689) Cell: F07

Fermentation Date: 2009-03-25 Date: 2010-07-14
GNFuge Date: 2009-04-06 Date: 2010-07-14
Protein ID: 262830 Date: 2009-03-27
Media: Met-Inhibition Date: 2009-05-03

STAGE: Protein Purification

Plate: 75739 (E-1767) Cell: A10 Date: 2009-03-27 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: A10

Purified Concentration (mg/mL): 14.8 Date: 2010-07-14

Plate: 75739 (E-1767) Cell: B10 Date: 2009-03-27 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: B10
Plate: 75739 (E-1767) Cell: C10 Date: 2009-03-27 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: C10
Plate: 75739 (E-1767) Cell: D10 Date: 2009-03-27 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: D10
Plate: 75739 (E-1767) Cell: E10 Date: 2009-03-27 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: E10
Plate: 75739 (E-1767) Cell: F10 Date: 2009-03-27 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: F10
Plate: 75739 (E-1767) Cell: G10 Date: 2009-03-27 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: G10
Plate: 75739 (E-1767) Cell: H10 Date: 2009-03-27 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: H10

STAGE: Crystallization

Plate: 83608 (G0051635) Cell: XT Date: 2009-09-23 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: A10

Screen Type: Sparse Matrix Date: 2010-07-14
Setup Date: 2009-09-23 Date: 2010-11-22
Setup Temp: 4 Date: 2010-07-14
Crystal Conditions: GNF1 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: 83609 (G0052104) Cell: XT Date: 2009-09-23 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: A10

Screen Type: Sparse Matrix Date: 2010-07-14
Setup Date: 2009-09-23 Date: 2010-07-14
Setup Temp: 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: 83610 (G0051935) Cell: XT Date: 2009-09-23 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: A10

Screen Type: Sparse Matrix Date: 2010-07-14
Setup Date: 2009-09-23 Date: 2010-07-14
Setup Temp: 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: 83611 (G0052006) Cell: XT Date: 2009-09-23 Status: Success Previous Location: Plate: 75739 (E-1767) Cell: A10

Screen Type: Sparse Matrix Date: 2010-07-14
Setup Date: 2009-09-23 Date: 2010-07-14
Setup Temp: 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

STAGE: Crystal Hit

Plate: 83609 (G0052104) Cell: C02 Date: 2009-09-23 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: XT

Setup Date: 2009-09-23 Date: 2010-07-14
Screen Date: 2009-10-07 Date: 2010-07-14
Screen Conditions: GNF2 C02: 2.00M (NH4)2SO4, 2.00% PEG-400, 0.1M HEPES pH 7.5 Date: 2010-07-14
Crystal Classification: PROBABLY HARVESTABLE Date: 2010-07-14

Plate: 83609 (G0052104) Cell: C07 Date: 2009-09-23 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: XT

Setup Date: 2009-09-23 Date: 2010-07-14
Screen Date: 2009-10-07 Date: 2010-07-14
Screen Conditions: GNF2 C07: 0.200M Ca(OAc)2, 40.00% PEG-300, 0.1M Cacodylate pH 6.5 Date: 2010-07-14
Crystal Classification: PROBABLY HARVESTABLE Date: 2010-07-14

Plate: 83610 (G0051935) Cell: A05 Date: 2009-09-23 Status: Success Previous Location: Plate: 83610 (G0051935) Cell: XT

Setup Date: 2009-09-23 Date: 2010-07-14
Screen Date: 2009-10-07 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: 83610 (G0051935) Cell: A08 Date: 2009-09-23 Status: Success Previous Location: Plate: 83610 (G0051935) Cell: XT

Setup Date: 2009-09-23 Date: 2010-07-14
Screen Date: 2009-10-07 Date: 2010-07-14
Screen Conditions: GNF3 A08: 40.00% MPD, 0.1M Bicine pH 9.0 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

Plate: 83610 (G0051935) Cell: C05 Date: 2009-09-23 Status: Success Previous Location: Plate: 83610 (G0051935) Cell: XT

Setup Date: 2009-09-23 Date: 2010-07-14
Screen Date: 2009-10-07 Date: 2010-07-14
Screen Conditions: GNF3 C05: 1.400M Na3Citrate, 0.1M HEPES pH 7.5 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

Plate: 83610 (G0051935) Cell: C07 Date: 2009-09-23 Status: Success Previous Location: Plate: 83610 (G0051935) Cell: XT

Setup Date: 2009-09-23 Date: 2010-07-14
Screen Date: 2009-10-07 Date: 2010-07-14
Screen Conditions: GNF3 C07: 30.00% iso-Propanol, 0.200M MgCl2, 0.1M HEPES pH 7.5 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

Plate: 83610 (G0051935) Cell: C09 Date: 2009-09-23 Status: Success Previous Location: Plate: 83610 (G0051935) Cell: XT

Setup Date: 2009-09-23 Date: 2010-07-14
Screen Date: 2009-10-07 Date: 2010-07-14
Screen Conditions: GNF3 C09: 10.00% Glycerol, 5.00% PEG-3000, 30.00% PEG-400, 0.1M HEPES pH 7.5 Date: 2010-07-14
Crystal Classification: PROBABLY HARVESTABLE Date: 2010-07-14

Plate: 83611 (G0052006) Cell: E06 Date: 2009-09-23 Status: Success Previous Location: Plate: 83611 (G0052006) Cell: XT

Setup Date: 2009-09-23 Date: 2010-07-14
Screen Date: 2009-10-07 Date: 2010-07-14
Screen Conditions: GNF4 E06: 0.200M Ca(OAc)2, 40.00% PEG-400, 0.1M HEPES pH 7.5 Date: 2010-07-14
Crystal Classification: CRYSTAL HIT Date: 2010-07-14

STAGE: SDC Receiving

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C2 Date: 2009-10-14 Status: Success Previous Location: Plate: 83610 (G0051935) Cell: A05

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: square Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138629 Date: 2009-10-14
Pin Position: 8318 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C3 Date: 2009-10-14 Status: Success Previous Location: Plate: 83610 (G0051935) Cell: C09

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: square Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138630 Date: 2009-10-14
Pin Position: 988 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
SDC Dewar Alias: SDC1 Date: 2011-01-25
SDC Dewar Position: 10 Date: 2011-01-25
SDC Pin Position: L3 Date: 2011-01-25
Stop Flag: 0 Date: 2010-06-30
SDC Stage: 2900 Date: 2010-07-09
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C4 Date: 2009-10-14 Status: Success Previous Location: Plate: 83611 (G0052006) Cell: E06

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138631 Date: 2009-10-14
Pin Position: 1591 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C5 Date: 2009-10-14 Status: Success Previous Location: Plate: 83611 (G0052006) Cell: E06

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138632 Date: 2009-10-14
Pin Position: 1735 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C6 Date: 2009-10-14 Status: Success Previous Location: Plate: 83611 (G0052006) Cell: E06

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138633 Date: 2009-10-14
Pin Position: 1539 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C7 Date: 2009-10-14 Status: Success Previous Location: Plate: 83611 (G0052006) Cell: E06

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138634 Date: 2009-10-14
Pin Position: 1805 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C8 Date: 2009-10-14 Status: Success Previous Location: Plate: 83611 (G0052006) Cell: E06

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138635 Date: 2009-10-14
Pin Position: 1553 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D1 Date: 2009-10-14 Status: Success Previous Location: Plate: 83611 (G0052006) Cell: E06

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138636 Date: 2009-10-14
Pin Position: 1795 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D2 Date: 2009-10-14 Status: Success Previous Location: Plate: 83611 (G0052006) Cell: E06

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138637 Date: 2009-10-14
Pin Position: 1397 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D3 Date: 2009-10-14 Status: Success Previous Location: Plate: 83611 (G0052006) Cell: E06

Shipment ID: 2197 Date: 2009-10-14

Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138638 Date: 2009-10-14
Pin Position: 1499 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D4 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C02

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138639 Date: 2009-10-14
Pin Position: 1947 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D5 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C02

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138640 Date: 2009-10-14
Pin Position: 745 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D6 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C02

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: round Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138641 Date: 2009-10-14
Pin Position: 1637 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D7 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C07

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: sticks Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138642 Date: 2009-10-14
Pin Position: 7660 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D8 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C07

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: sticks Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138643 Date: 2009-10-14
Pin Position: 4304 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E1 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C07

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: sticks Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138644 Date: 2009-10-14
Pin Position: 7196 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E2 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C07

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: sticks Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138645 Date: 2009-10-14
Pin Position: 8728 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E3 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C07

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: sticks Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138646 Date: 2009-10-14
Pin Position: 1330 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E4 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C07

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: sticks Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138647 Date: 2009-10-14
Pin Position: 7472 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E5 Date: 2009-10-14 Status: Success Previous Location: Plate: 83609 (G0052104) Cell: C07

Shipment ID: 2197 Date: 2009-10-14

Cryo Conditions: 15.00% Ethylene-Glycol Date: 2009-10-14
Crystal Comments: sticks Date: 2009-10-14
Ship Date: 2009-10-14 Date: 2009-10-14
Crystal Id: 138648 Date: 2009-10-14
Pin Position: 9480 Date: 2009-10-14
Ship Position: SSRL 00125 Date: 2009-10-14
Mount Date: 2009-10-13 Date: 2009-10-14

STAGE: Screening

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C2 Date: 2009-10-27 Status: Success

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 4 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 2 Date: 2009-10-28
Single Xtal: 0 Date: 2009-10-28
Spot Shape: 4 Date: 2009-10-28
Maximum Resolution: 3.3 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C3 Date: 2009-10-27 Status: Success

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F /data/jcsg/ssrl4/14_1/20101214/screening/cassette367/MI4130F Date: 2011-01-24
Xtal Quality: 10 Date: 2009-10-30
Ice Rings: 0 Date: 2009-10-30
Diffraction Quality: 10 Date: 2009-10-30
Single Xtal: 1 Date: 2009-10-30
Spot Shape: 9 Date: 2009-10-30
Maximum Resolution: 1.6 Date: 2011-01-24
Unit Cell Length: 46,72,154 Date: 2011-01-24
Unit Cell Angles: 90,90,90 Date: 2011-01-24
Beamline: SSRL BL14-1 Date: 2011-01-24
Space Group: P222 Date: 2011-01-24
Robot Y or N: 1 Date: 2009-10-30
Screen Date: 2009-10-27 Date: 2011-01-25
Freezing: CLEAR Date: 2009-10-30
Loop: OK Date: 2009-10-30
Crystal Condition: CND Date: 2009-10-30

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C4 Date: 2009-10-27 Status: Success

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 1 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 1 Date: 2009-10-28
Single Xtal: ? Date: 2009-10-28
Spot Shape: 8 Date: 2009-10-28
Maximum Resolution: 10 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C5 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C6 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C7 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C8 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D1 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 5 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: FROST Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28
Comments: surface ice Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D2 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 8 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: ICEBALL Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D3 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 8 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: ICEBALL Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D4 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 5 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: FROST Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28
Comments: surface ice Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D5 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D6 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D7 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: D8 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E1 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 8 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: ICEBALL Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E2 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E3 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E4 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: OK Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: E5 Date: 2009-10-27 Status: No Diffraction

Image Directory: /data/jcsg/ssrl4/micro2/20091021/screening/cassette125/MI4130F Date: 2009-10-28
Xtal Quality: 0 Date: 2009-10-28
Ice Rings: 0 Date: 2009-10-28
Diffraction Quality: 0 Date: 2009-10-28
Beamline: SSRL MICR2 Date: 2009-10-28
Robot Y or N: 1 Date: 2009-10-28
Screen Date: 2009-10-27 Date: 2009-10-28
Freezing: CLEAR Date: 2009-10-28
Loop: BENT Date: 2009-10-28
Crystal Condition: CND Date: 2009-10-28

STAGE: Data Collection

Collection: 85923 Cell: 1 Date: 2009-11-06 Status: Success Previous Location: Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C3

CollectData.xml: CollectData.xml Date: 2009-11-20
Beamline.xml: beamline.xml Date: 2009-11-20
Notes file: notes.txt Date: 2009-11-20
Beamline: BL9-2 Date: 2009-11-20
ExperimentType: X-Ray Date: 2009-11-20
Program name: Blu-Ice Date: 2009-11-20
Program version: 4.0 Date: 2009-11-20
Synchrotron: SSRL Date: 2009-11-20
Detector name: MAR325 Date: 2009-11-20
Detector type: CCD Date: 2009-11-20
Detector serial: 11 Date: 2009-11-20
Detector manufacturer: MAR Date: 2009-11-20
BeamlineInfoURL: http://biosync.sdsc.edu/ssrl/BL9-2.html Date: 2009-11-20
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: 2009-11-20
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.92 DIVERGENCE 0.250 0.030 DISPERSION 0.00020 Date: 2009-11-20
DC Date: 2009-11-06 Date: 2009-11-20
Performed By: Herbert Axelrod Date: 2009-11-20
Temperature (K): 100 Date: 2009-11-20
Beamline: BL9-2 Date: 2009-11-20
ImageDirectory: /data/jcsg/ssrl4/9_2/20091105/collection/MI4130F/138630/ Date: 2009-11-20
Description: l1s1 Date: 2009-11-20
Wavelength: 0.97951 Date: 2009-11-20
Anomalous fprimv: -11.28 Date: 2009-11-20
Anomalous fprprv: 4.04 Date: 2009-11-20
DetectorMode: undefined Date: 2009-11-20
Distance: 240.00 Date: 2009-11-20
BeamCenter X: 162.5 Date: 2009-11-20
BeamCenter Y: 162.5 Date: 2009-11-20
ImagePrefix: 138630_1_E1 Date: 2009-11-20
ImageSuffix: mccd Date: 2009-11-20
PhiDelta: 0.50 Date: 2009-11-20
PhiStart: 73.00 Date: 2009-11-20
FrameNumber start: 11 Date: 2009-11-20
FrameNumber end: 190 Date: 2009-11-20

Collection: 85923 Cell: 2 Date: 2009-11-06 Status: Success Previous Location: Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C3

CollectData.xml: CollectData.xml Date: 2009-11-20
Beamline.xml: beamline.xml Date: 2009-11-20
Notes file: notes.txt Date: 2009-11-20
Beamline: BL9-2 Date: 2009-11-20
ExperimentType: X-Ray Date: 2009-11-20
Program name: Blu-Ice Date: 2009-11-20
Program version: 4.0 Date: 2009-11-20
Synchrotron: SSRL Date: 2009-11-20
Detector name: MAR325 Date: 2009-11-20
Detector type: CCD Date: 2009-11-20
Detector serial: 11 Date: 2009-11-20
Detector manufacturer: MAR Date: 2009-11-20
BeamlineInfoURL: http://biosync.sdsc.edu/ssrl/BL9-2.html Date: 2009-11-20
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: 2009-11-20
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.92 DIVERGENCE 0.250 0.030 DISPERSION 0.00020 Date: 2009-11-20
DC Date: 2009-11-06 Date: 2009-11-20
Performed By: Herbert Axelrod Date: 2009-11-20
Temperature (K): 100 Date: 2009-11-20
Beamline: BL9-2 Date: 2009-11-20
ImageDirectory: /data/jcsg/ssrl4/9_2/20091105/collection/MI4130F/138630/ Date: 2009-11-20
Description: l2s1 Date: 2009-11-20
Wavelength: 0.91162 Date: 2009-11-20
Anomalous fprimv: -1.7 Date: 2009-11-20
Anomalous fprprv: 3.3 Date: 2009-11-20
DetectorMode: undefined Date: 2009-11-20
Distance: 240.00 Date: 2009-11-20
BeamCenter X: 162.5 Date: 2009-11-20
BeamCenter Y: 162.5 Date: 2009-11-20
ImagePrefix: 138630_1_E2 Date: 2009-11-20
ImageSuffix: mccd Date: 2009-11-20
PhiDelta: 0.50 Date: 2009-11-20
PhiStart: 73.00 Date: 2009-11-20
FrameNumber start: 11 Date: 2009-11-20
FrameNumber end: 190 Date: 2009-11-20

Collection: 85923 Cell: 3 Date: 2009-11-06 Status: Success Previous Location: Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C3

CollectData.xml: CollectData.xml Date: 2009-11-20
Beamline.xml: beamline.xml Date: 2009-11-20
Notes file: notes.txt Date: 2009-11-20
Beamline: BL9-2 Date: 2009-11-20
ExperimentType: X-Ray Date: 2009-11-20
Program name: Blu-Ice Date: 2009-11-20
Program version: 4.0 Date: 2009-11-20
Synchrotron: SSRL Date: 2009-11-20
Detector name: MAR325 Date: 2009-11-20
Detector type: CCD Date: 2009-11-20
Detector serial: 11 Date: 2009-11-20
Detector manufacturer: MAR Date: 2009-11-20
BeamlineInfoURL: http://biosync.sdsc.edu/ssrl/BL9-2.html Date: 2009-11-20
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: 2009-11-20
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.92 DIVERGENCE 0.250 0.030 DISPERSION 0.00020 Date: 2009-11-20
DC Date: 2009-11-06 Date: 2009-11-20
Performed By: Herbert Axelrod Date: 2009-11-20
Temperature (K): 100 Date: 2009-11-20
Beamline: BL9-2 Date: 2009-11-20
ImageDirectory: /data/jcsg/ssrl4/9_2/20091105/collection/MI4130F/138630/ Date: 2009-11-20
Description: l3s1 Date: 2009-11-20
Wavelength: 0.97936 Date: 2009-11-20
Anomalous fprimv: -8.27 Date: 2009-11-20
Anomalous fprprv: 6.79 Date: 2009-11-20
DetectorMode: undefined Date: 2009-11-20
Distance: 210.00 Date: 2009-11-20
BeamCenter X: 162.5 Date: 2009-11-20
BeamCenter Y: 162.5 Date: 2009-11-20
ImagePrefix: 138630_2 Date: 2009-11-20
ImageSuffix: mccd Date: 2009-11-20
PhiDelta: 0.50 Date: 2009-11-20
PhiStart: 73.00 Date: 2009-11-20
FrameNumber start: 1 Date: 2009-11-20
FrameNumber end: 190 Date: 2009-11-20

Collection: 85923 Cell: 4 Date: 2009-11-06 Status: Success Previous Location: Dewar: 84357 (Fox-10/14/2009) Cassette: SSRL 00125 (SSRL 00125Fox-10/14/2009) Cell: C3

CollectData.xml: CollectData.xml Date: 2009-11-20
Beamline.xml: beamline.xml Date: 2009-11-20
Notes file: notes.txt Date: 2009-11-20
Beamline: BL9-2 Date: 2009-11-20
ExperimentType: X-Ray Date: 2009-11-20
Program name: Blu-Ice Date: 2009-11-20
Program version: 4.0 Date: 2009-11-20
Synchrotron: SSRL Date: 2009-11-20
Detector name: MAR325 Date: 2009-11-20
Detector type: CCD Date: 2009-11-20
Detector serial: 11 Date: 2009-11-20
Detector manufacturer: MAR Date: 2009-11-20
BeamlineInfoURL: http://biosync.sdsc.edu/ssrl/BL9-2.html Date: 2009-11-20
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: 2009-11-20
MOSFLM_BEAMLINE_PARAMETERS: SYNCHROTRON POLARIZATION 0.92 DIVERGENCE 0.250 0.030 DISPERSION 0.00020 Date: 2009-11-20
DC Date: 2009-11-06 Date: 2009-11-20
Performed By: Herbert Axelrod Date: 2009-11-20
Temperature (K): 100 Date: 2009-11-20
Beamline: BL9-2 Date: 2009-11-20
ImageDirectory: /data/jcsg/ssrl4/9_2/20091105/collection/MI4130F/138630/ Date: 2009-11-20
Description: l3s2 Date: 2009-11-20
Wavelength: 0.97936 Date: 2009-11-20
Anomalous fprimv: -8.27 Date: 2009-11-20
Anomalous fprprv: 6.79 Date: 2009-11-20
DetectorMode: undefined Date: 2009-11-20
Distance: 400.00 Date: 2009-11-20
BeamCenter X: 162.5 Date: 2009-11-20
BeamCenter Y: 162.5 Date: 2009-11-20
ImagePrefix: 138630_3 Date: 2009-11-20
ImageSuffix: mccd Date: 2009-11-20
PhiDelta: 1.00 Date: 2009-11-20
PhiStart: 73.00 Date: 2009-11-20
FrameNumber start: 1 Date: 2009-11-20
FrameNumber end: 100 Date: 2009-11-20

STAGE: Integration

Collection: 85924 Cell: 1 Date: 2009-11-20 Status: Success Previous Location: Collection: 85923 Cell: 1

Integration Log File: INTEGRATE.LP Date: 2009-11-20
Integration Reflection File: INTEGRATE.HKL Date: 2009-11-20
Integration Name: l1s1 Date: 2009-11-20
Integration Comments: Automated processing results uploaded using XSOLVE. Data were integrated with XDS to a resolution of 1.45 Ang. This is the inflection wavelength. For the peak wavelength, the image plate was pushed closer to improve data completeness Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Integration Date: 2009-11-20 Date: 2009-11-20

Collection: 85924 Cell: 2 Date: 2009-11-20 Status: Success Previous Location: Collection: 85923 Cell: 2

Integration Log File: INTEGRATE.LP Date: 2009-11-20
Integration Reflection File: INTEGRATE.HKL Date: 2009-11-20
Integration Name: l2s1 Date: 2009-11-20
Integration Comments: Automated processing results uploaded using XSOLVE. Data were integrated with XDS to a resolution of 1.45 Ang. This is the Se-remote wavelength. For the peak wavelength, the image plate was pushed closer to improve data completeness. Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Integration Date: 2009-11-20 Date: 2009-11-20

Collection: 85924 Cell: 3 Date: 2009-11-20 Status: Success Previous Location: Collection: 85923 Cell: 3

Integration Log File: INTEGRATE.LP Date: 2009-11-20
Integration Reflection File: INTEGRATE.HKL Date: 2009-11-20
Integration Name: l3s1 Date: 2009-11-20
Integration Comments: Automated processing results uploaded using XSOLVE. Data were integrated with XDS to a resolution of 1.48 Ang. This is the Se-peak wavelength. For the peak wavelength, the image plate was pushed closer to capture more higher resolution data to 1.48 Angstrom. This is the high resolution sweep. Some of the lower resolution reflections are overloaded in this sweep. Thus, a separate low resolution pass was collected in Integ tab 4. Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Integration Date: 2009-11-20 Date: 2009-11-20

Collection: 85924 Cell: 4 Date: 2009-11-20 Status: Success Previous Location: Collection: 85923 Cell: 4

Integration Log File: INTEGRATE.LP Date: 2009-11-20
Integration Reflection File: INTEGRATE.HKL Date: 2009-11-20
Integration Name: l3s2 Date: 2009-11-20
Integration Comments: Automated processing results uploaded using XSOLVE. Data were integrated with XDS to a resolution of 1.48 Ang. This is the Se-peak wavelength. For the peak wavelength, the image plate was pushed closer to capture more higher resolution data to 1.48 Angstrom. This is the low resolution sweep. Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Integration Date: 2009-11-20 Date: 2009-11-20

STAGE: Scaling

Collection: 85926 Cell: 1 Date: 2009-11-20 Status: Success Previous Location: Collection: 85924 Cell: 1

Scale Log File: XSCALE.LP Date: 2009-11-20
Scale Reflection File: scale.mtz Date: 2009-11-20
Scale Name: l1s1 Date: 2009-11-20
Scale Comments: Automated processing results uploaded using XSOLVE. Data were scaled in P222 to a resolution of 1.46 Ang. However data is complete at this wavelength to a resolution of 1.64 Ang. The is Se-inflection wavelength Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Scaling program: XSCALE Date: 2009-11-20
Program Version: January 30 Date: 2009-11-20
Cell A: 46.18 Date: 2009-11-20
Cell B: 72.02 Date: 2009-11-20
Cell C: 154.11 Date: 2009-11-20
Angle Alpha: 90.000 Date: 2009-11-20
Angle Beta: 90.000 Date: 2009-11-20
Angle Gamma: 90.000 Date: 2009-11-20
High resolution overall: 1.46 Date: 2009-11-20
Low resolution overall: 3.14 Date: 2009-11-20
Rejection criteria sigma(I) overall: -3.0 Date: 2009-11-20
Completeness overall: 88.1% Date: 2009-11-20
Redundancy overall: 1.74638600550892 Date: 2009-11-20
Rsym(I) overall: 2.5% Date: 2009-11-20
I/sigma(I) overall: 14.80 Date: 2009-11-20
High resolution limit for highest resolution shell: 1.46 Date: 2009-11-20
Low resolution limit for highest resolution shell: 1.51 Date: 2009-11-20
Completeness shell: 46.1% Date: 2009-11-20
Redundancy shell: 1.09322145011145 Date: 2009-11-20
Rsym(I) shell: 26.2% Date: 2009-11-20
I/sigma(I) shell: 1.60 Date: 2009-11-20
Observed reflections overall: 265655 Date: 2009-11-20
Unmerged HKL File: nomerge.sca Date: 2009-11-20
Scaling Date: 2009-11-20 Date: 2009-11-20
Number of reflections: 265655 Date: 2009-11-20

Collection: 85926 Cell: 2 Date: 2009-11-20 Status: Success Previous Location: Collection: 85924 Cell: 2

Scale Log File: XSCALE.LP Date: 2009-11-20
Scale Reflection File: scale.mtz Date: 2009-11-20
Scale Name: l2s1 Date: 2009-11-20
Scale Comments: Automated processing results uploaded using XSOLVE. Data were scaled in P222 to a resolution of 1.46 Ang. However data is complete at this wavelength to a resolution of 1.52 Ang. The is Se-remote wavelength. Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Scaling program: XSCALE Date: 2009-11-20
Program Version: January 30 Date: 2009-11-20
Cell A: 46.18 Date: 2009-11-20
Cell B: 72.02 Date: 2009-11-20
Cell C: 154.11 Date: 2009-11-20
Angle Alpha: 90.000 Date: 2009-11-20
Angle Beta: 90.000 Date: 2009-11-20
Angle Gamma: 90.000 Date: 2009-11-20
High resolution overall: 1.40 Date: 2009-11-20
Low resolution overall: 3.01 Date: 2009-11-20
Rejection criteria sigma(I) overall: -3.0 Date: 2009-11-20
Completeness overall: 92.0% Date: 2009-11-20
Redundancy overall: 1.77829944937409 Date: 2009-11-20
Rsym(I) overall: 2.1% Date: 2009-11-20
I/sigma(I) overall: 17.24 Date: 2009-11-20
High resolution limit for highest resolution shell: 1.40 Date: 2009-11-20
Low resolution limit for highest resolution shell: 1.45 Date: 2009-11-20
Completeness shell: 62.3% Date: 2009-11-20
Redundancy shell: 1.17346603059714 Date: 2009-11-20
Rsym(I) shell: 31.7% Date: 2009-11-20
I/sigma(I) shell: 1.42 Date: 2009-11-20
Observed reflections overall: 320053 Date: 2009-11-20
Unmerged HKL File: nomerge.sca Date: 2009-11-20
Scaling Date: 2009-11-20 Date: 2009-11-20
Number of reflections: 320053 Date: 2009-11-20

Collection: 85926 Cell: 3 Date: 2009-11-20 Status: Success Previous Location: Collection: 85924 Cell: 3 Collection: 85924 Cell: 4

Scale Log File: XSCALE.LP Date: 2009-11-20
Scale Reflection File: scale.mtz Date: 2009-11-20
Scale Name: l3s1_l3s2 Date: 2009-11-20
Scale Comments: Automated processing results uploaded using XSOLVE. Data were scaled in P222 to a resolution of 1.48 Ang using XSCALE. This wavelength should be used for refinement. Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Scaling program: XSCALE Date: 2009-11-20
Program Version: January 30 Date: 2009-11-20
Cell A: 46.18 Date: 2009-11-20
Cell B: 72.02 Date: 2009-11-20
Cell C: 154.11 Date: 2009-11-20
Angle Alpha: 90.000 Date: 2009-11-20
Angle Beta: 90.000 Date: 2009-11-20
Angle Gamma: 90.000 Date: 2009-11-20
High resolution overall: 1.48 Date: 2009-11-20
Low resolution overall: 3.18 Date: 2009-11-20
Rejection criteria sigma(I) overall: -3.0 Date: 2009-11-20
Completeness overall: 98.1% Date: 2009-11-20
Redundancy overall: 2.49951407341797 Date: 2009-11-20
Rsym(I) overall: 2.5% Date: 2009-11-20
I/sigma(I) overall: 19.10 Date: 2009-11-20
High resolution limit for highest resolution shell: 1.48 Date: 2009-11-20
Low resolution limit for highest resolution shell: 1.53 Date: 2009-11-20
Completeness shell: 92.6% Date: 2009-11-20
Redundancy shell: 1.67533804653717 Date: 2009-11-20
Rsym(I) shell: 40.9% Date: 2009-11-20
I/sigma(I) shell: 1.92 Date: 2009-11-20
Observed reflections overall: 406361 Date: 2009-11-20
Unmerged HKL File: nomerge.sca Date: 2009-11-20
Scaling Date: 2009-11-20 Date: 2009-11-20
Number of reflections: 406361 Date: 2009-11-20

STAGE: Truncating

Collection: 85928 Cell: 1 Date: 2009-11-20 Status: Success Previous Location: Collection: 85926 Cell: 1

Truncate Name: l1s1 Date: 2009-11-20
Truncate Comments: Automated processing results uploaded using XSOLVE. There are two subunits in the asymmetric unit. Space group P212121. Refiner should use the peak wavelength (data more complete). Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Truncate Log File: truncate.log Date: 2009-11-20
Truncate Reflection File: truncate.mtz Date: 2009-11-20
truncate program version: 6.1 Date: 2010-02-24
Unique reflections overall: 672224 Date: 2010-02-24
Wilson_Bfact: 19.707 Date: 2010-02-24
Truncate Date: 2009-11-20 Date: 2009-11-20
Cell A: 46.1660 Date: 2010-02-24
Cell B: 72.0010 Date: 2010-02-24
Cell C: 154.0980 Date: 2010-02-24
Angle Alpha: 90.0000 Date: 2010-02-24
Angle Beta: 90.0000 Date: 2010-02-24
Angle Gamma: 90.0000 Date: 2010-02-24
Unique Reflections: 84029 Date: 2010-02-24
Resolution Range Low: 29.579 Date: 2010-02-24
Resolution Range High: 1.463 Date: 2010-02-24

Collection: 85928 Cell: 2 Date: 2009-11-20 Status: Success Previous Location: Collection: 85926 Cell: 2

Truncate Name: l2s1 Date: 2009-11-20
Truncate Comments: Automated processing results uploaded using XSOLVE. There are two subunits in the asymmetric unit. This is the Se-peak wavelength. Space group P212121. Refiner should use the peak wavelength (data more complete). Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Truncate Log File: truncate.log Date: 2009-11-20
Truncate Reflection File: truncate.mtz Date: 2009-11-20
truncate program version: 6.1 Date: 2010-02-24
Unique reflections overall: 787488 Date: 2010-02-24
Wilson_Bfact: 19.284 Date: 2010-02-24
Truncate Date: 2009-11-20 Date: 2009-11-20
Cell A: 46.1790 Date: 2010-02-24
Cell B: 72.0190 Date: 2010-02-24
Cell C: 154.1300 Date: 2010-02-24
Angle Alpha: 90.0000 Date: 2010-02-24
Angle Beta: 90.0000 Date: 2010-02-24
Angle Gamma: 90.0000 Date: 2010-02-24
Unique Reflections: 98437 Date: 2010-02-24
Resolution Range Low: 27.367 Date: 2010-02-24
Resolution Range High: 1.400 Date: 2010-02-24

Collection: 85928 Cell: 3 Date: 2009-11-20 Status: Success Previous Location: Collection: 85926 Cell: 3

Truncate Name: l3s1_l3s2 Date: 2009-11-20
Truncate Comments: Automated processing results uploaded using XSOLVE. There are two subunits in the asymmetric unit. This is the Se-peak wavelength. Space group P212121. Refiner should use THIS wavelength for refinement (data more complete). Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Truncate Log File: truncate.log Date: 2009-11-20
Truncate Reflection File: truncate.mtz Date: 2009-11-20
truncate program version: 6.1 Date: 2010-02-24
Unique reflections overall: 688992 Date: 2010-02-24
Wilson_Bfact: 20.075 Date: 2010-02-24
Truncate Date: 2009-11-20 Date: 2009-11-20
Cell A: 46.1780 Date: 2010-02-24
Cell B: 72.0240 Date: 2010-02-24
Cell C: 154.1090 Date: 2010-02-24
Angle Alpha: 90.0000 Date: 2010-02-24
Angle Beta: 90.0000 Date: 2010-02-24
Angle Gamma: 90.0000 Date: 2010-02-24
Unique Reflections: 86125 Date: 2010-02-24
Resolution Range Low: 29.488 Date: 2010-02-24
Resolution Range High: 1.480 Date: 2010-02-24

STAGE: Phasing

Collection: 85930 Cell: 1 Date: 2009-11-20 Status: Success Previous Location: Collection: 85928 Cell: 1 Collection: 85928 Cell: 3 Collection: 85928 Cell: 2

Name of phasing run: l123_solve Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Phasing Comments: Automated processing results uploaded using XSOLVE. Three-wavelength MAD phases uploaded using SHELXD/SOLVE. Date: 2009-11-20
Phasing program: SOLVE Date: 2009-11-20
Phasing reflection file: solve.mtz Date: 2009-11-20
Phasing PRT log: ha.pdb Date: 2009-11-20
Phasing log file: solve.prt Date: 2009-11-20
Solution Type: MAD Date: 2009-11-20
Reference Wavelength: 0.97936 Date: 2009-11-20
Phasing Date: 2009-11-20 Date: 2009-11-20

Collection: 85930 Cell: 2 Date: 2009-12-09 Status: Success Previous Location: Collection: 85928 Cell: 1 Collection: 85928 Cell: 3 Collection: 85928 Cell: 2

Name of phasing run: L123_xds_sharp_P212121 Date: 2009-12-09
Performed By: 2594 Date: 2009-12-09
Phasing reflection file: eden-unique.mtz Date: 2009-12-09
Phasing PRT log: ha.pdb Date: 2009-12-09
Phasing log file: sharp_log.mmcif Date: 2009-12-09
Solution Type: MAD Date: 2009-12-09
Reference Wavelength: 0.91162 Date: 2009-12-09
Phasing Date: 2009-12-09 Date: 2009-12-09

STAGE: Density Modification

Collection: 85931 Cell: 1 Date: 2009-11-20 Status: Success Previous Location: Collection: 85928 Cell: 3 Collection: 85930 Cell: 1

Name of DM run: resolve Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
DM Comments: Automated processing results uploaded using XSOLVE. Solvent flattening, ncs averaging performed using RESOLVE. Date: 2009-11-20
DM reflection file: resolve.mtz Date: 2009-11-20
DM log file: resolve.log Date: 2009-11-20
DM Date: 2009-11-20 Date: 2009-11-20

Collection: 85931 Cell: 2 Date: 2009-12-09 Status: Success Previous Location: Collection: 85928 Cell: 2 Collection: 85930 Cell: 2

Name of DM run: DM_L123_xds_sharp Date: 2009-12-09
Performed By: 2594 Date: 2009-12-09
DM Comments: /data/jcsg/xtal_process5/MI4130F/138630/try1/sharp_xds/p212121/nmol2/lambda123 Date: 2009-12-09
DM reflection file: solomon.mtz Date: 2009-12-09
DM log file: solomon_log.html Date: 2009-12-09
DM Date: 2009-12-09 Date: 2009-12-09

STAGE: Tracing

Collection: 85932 Cell: 1 Date: 2009-11-20 Status: Solved Structure Previous Location: Collection: 85928 Cell: 3 Collection: 85931 Cell: 1 Collection: 85930 Cell: 1

Name of tracing run: l123_model_buccaneer Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Tracing Comments: Automated tracing performed using the model_buccaneer protocol of XSOLVE. 478 residues are traced here with 462/466 (99%) docked to the sequence. Date: 2009-11-20
Tracing log file: buccaneer_start.log Date: 2009-11-20
Tracing reflection file: refine.mtz Date: 2009-11-20
Tracing PDB: refine.mtz Date: 2009-11-20
Tracing Date: 2009-11-20 Date: 2009-11-20

Collection: 85932 Cell: 2 Date: 2009-11-20 Status: Solved Structure Previous Location: Collection: 85928 Cell: 3

Name of tracing run: consensus Date: 2009-11-20
Performed By: 2015 Date: 2009-11-20
Tracing Comments: 464/484 (96%) if resides traced and docked to maps. Date: 2009-11-20
Tracing log file: consensus.log Date: 2009-11-20
Tracing reflection file: consensus_p212121_nmol2.mtz Date: 2009-11-20
Tracing PDB: consensus_p212121_nmol2_final.pdb Date: 2009-11-20
Tracing Date: 2009-11-20 Date: 2009-11-20

Collection: 85932 Cell: 3 Date: 2009-12-09 Status: Solved Structure Previous Location: Collection: 85928 Cell: 2 Collection: 85931 Cell: 2 Collection: 85930 Cell: 2

Name of tracing run: L123_model_sharp_warp_xds Date: 2009-12-09
Performed By: 2594 Date: 2009-12-09
Tracing Comments: /data/jcsg/xtal_process5/MI4130F/138630/try1/model_resolve_sharp_xds/p212121/nmol2/lambda123 Date: 2009-12-09
Tracing program: ARP/wARP Date: 2009-12-09
Tracing log file: resolve_cad_warpNtrace_build.log Date: 2009-12-09
Tracing reflection file: resolve_cad_warpNtrace.mtz Date: 2009-12-09
Tracing PDB: resolve_cad_warpNtrace.pdb Date: 2009-12-09
Tracing Program Version: 7.0.1 Date: 2009-12-09
Tracing Date: 2009-12-09 Date: 2009-12-09

STAGE: Refining

Collection: 87999 Cell: 1 Date: 2010-01-29 Status: Success Previous Location: Collection: 85932 Cell: 3 Collection: 85928 Cell: 2 Collection: 85931 Cell: 2 Collection: 85930 Cell: 2

Name of refinement run: ref_1 Date: 2010-01-29
Performed By: 2594 Date: 2010-01-29
REFINEMENT TARGET :: MAXIMUM LIKELIHOOD WITH PHASES Date: 2010-01-29
RESOLUTION RANGE HIGH:: 1.40 Date: 2010-01-29
DATA CUTOFF (SIGMA(F)) :: NONE Date: 2010-01-29
COMPLETENESS (WORKING+TEST) (%) :: 96.42 Date: 2010-01-29
NUMBER OF REFLECTIONS :: 93442 Date: 2010-01-29
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2010-01-29
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2010-01-29
R VALUE (WORKING SET) :: 0.16617 Date: 2010-01-29
FREE R VALUE :: 0.18381 Date: 2010-01-29
FREE R VALUE TEST SET SIZE (%) :: 5.0 Date: 2010-01-29
FREE R VALUE TEST SET COUNT :: 4919 Date: 2010-01-29
TOTAL NUMBER OF BINS USED :: 20 Date: 2010-01-29
BIN RESOLUTION RANGE HIGH (A) :: 1.400 Date: 2010-01-29
BIN RESOLUTION RANGE LOW (A) :: 1.437 Date: 2010-01-29
REFLECTIONS IN BIN (WORKING SET) :: 5277 Date: 2010-01-29
BIN R VALUE (WORKING SET) :: 0.325 Date: 2010-01-29
BIN FREE R VALUE :: 0.336 Date: 2010-01-29
BIN FREE R VALUE TEST SET COUNT :: 278 Date: 2010-01-29
MEAN B VALUE (OVERALL, A**2) :: 12.211 Date: 2010-01-29
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 0.22 Date: 2010-01-29
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: -1.78 Date: 2010-01-29
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: 1.55 Date: 2010-01-29
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.00 Date: 2010-01-29
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.00 Date: 2010-01-29
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.00 Date: 2010-01-29
SPACE GROUP: P212121 Date: 2010-01-29
MAIN-CHAIN ANGLE RMS (A**2) :: 1.601 Date: 2010-01-29
BOND LENGTHS RMS DEVIATIONS (A) :: 0.017 Date: 2010-01-29
Refinement Log: 29_refmac5.log Date: 2010-01-29
Reflection File: L2_L123_xds_eden-unique_refmac24.mtz Date: 2010-01-29
PDB file: L123_model_warp_sharp_xds_resolve_cad_warpNtrace_refmac24_qc.pdb Date: 2010-01-29
Program: REFMAC Date: 2010-01-29
Version: 5.5.0053 Date: 2010-01-29
Cell A: 46.179 Date: 2010-01-29
Cell B: 72.019 Date: 2010-01-29
Cell C: 154.130 Date: 2010-01-29
Angle Alpha: 90.00 Date: 2010-01-29
Angle Beta: 90.00 Date: 2010-01-29
Angle Gamma: 90.00 Date: 2010-01-29
ALL ATOMS: 4419 Date: 2010-01-29
ESU BASED ON R VALUE: 0.058 Date: 2010-01-29
ESU BASED ON FREE R VALUE: 0.058 Date: 2010-01-29
ESU BASED ON MAXIMUM LIKELIHOOD: 0.043 Date: 2010-01-29
ESU FOR B VALUE BASED ON MAXIMUM LIKELIHOOD: 2.579 Date: 2010-01-29
CORRELATION COEFFICIENT FO-FC: 0.972 Date: 2010-01-29
CORRELATION COEFFICIENT FO-FC FREE: 0.967 Date: 2010-01-29
BOND LENGTHS REFINED ATOMS - LENGTH COUNT: 4013 Date: 2010-01-29
BOND LENGTHS REFINED ATOMS - LENGTH WEIGHT: 0.021 Date: 2010-01-29
BOND ANGLES REFINED ATOMS - ANGLE WEIGHT: 1.958 Date: 2010-01-29
CHIRAL-CENTER RESTRAINTS RMS: 0.093 Date: 2010-01-29
TORSION ANGLES, PERIOD COUNT: 537::170::680::26 Date: 2010-01-29
TORSION ANGLES, PERIOD RMS: 5.985::35.327::10.581::12.921 Date: 2010-01-29
TORSION ANGLES, PERIOD WEIGHT: 5.000::24.588::15.000::15.000 Date: 2010-01-29
CHIRAL-CENTER RESTRAINTS COUNT: 611 Date: 2010-01-29
CHIRAL-CENTER RESTRAINTS WEIGHT: 0.200 Date: 2010-01-29
GENERAL PLANES REFINED ATOMS COUNT: 4636 Date: 2010-01-29
GENERAL PLANES REFINED ATOMS RMS: 0.008 Date: 2010-01-29
GENERAL PLANES REFINED ATOMS WEIGHT: 0.020 Date: 2010-01-29
MAIN-CHAIN BOND REFINED ATOMS COUNT: 2555 Date: 2010-01-29
MAIN-CHAIN BOND REFINED ATOMS RMS: 0.864 Date: 2010-01-29
MAIN-CHAIN BOND REFINED ATOMS WEIGHT: 1.500 Date: 2010-01-29
MAIN-CHAIN ANGLE REFINED ATOMS COUNT: 4148 Date: 2010-01-29
MAIN-CHAIN ANGLE REFINED ATOMS RMS: 1.523 Date: 2010-01-29
MAIN-CHAIN ANGLE REFINED ATOMS WEIGHT: 2.000 Date: 2010-01-29
SIDE-CHAIN BOND REFINED ATOMS COUNT: 1458 Date: 2010-01-29
SIDE-CHAIN BOND REFINED ATOMS RMS: 2.759 Date: 2010-01-29
SIDE-CHAIN BOND REFINED ATOMS WEIGHT: 3.000 Date: 2010-01-29
SIDE-CHAIN ANGLE REFINED ATOMS COUNT: 1322 Date: 2010-01-29
SIDE-CHAIN ANGLE REFINED ATOMS RMS: 4.445 Date: 2010-01-29
SIDE-CHAIN ANGLE REFINED ATOMS WEIGHT: 4.500 Date: 2010-01-29
METHOD USED: MASK Date: 2010-01-29
VDW PROBE RADIUS: 1.20 Date: 2010-01-29
ION PROBE RADIUS: 0.80 Date: 2010-01-29
SHRINKAGE RADIUS: 0.80 Date: 2010-01-29
Refinement Date : 2010-01-29 Date: 2010-01-29
Refinement Technical Note: qc_check_24.html Date: 2010-01-29
Structure Refinement Summary: MI4130F_refinement_summary.txt Date: 2010-01-29
Matthews Coef: 2.51 Date: 2010-04-18
Solvent Percentage: 51.12 Date: 2010-04-18

Collection: 87999 Cell: 2 Date: 2010-05-05 Status: Success Previous Location: Collection: 87999 Cell: 1 Collection: 85931 Cell: 2 Collection: 85928 Cell: 2 Collection: 85931 Cell: 1 Collection: 85930 Cell: 2 Collection: 85932 Cell: 3

Name of refinement run: ref_2 Date: 2010-05-05
Performed By: 2594 Date: 2010-05-05
REFINEMENT TARGET :: MAXIMUM LIKELIHOOD WITH PHASES Date: 2010-05-05
RESOLUTION RANGE HIGH:: 1.40 Date: 2010-05-05
DATA CUTOFF (SIGMA(F)) :: NONE Date: 2010-05-05
COMPLETENESS (WORKING+TEST) (%) :: 96.42 Date: 2010-05-05
NUMBER OF REFLECTIONS :: 93442 Date: 2010-05-05
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2010-05-05
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2010-05-05
R VALUE (WORKING SET) :: 0.16344 Date: 2010-05-05
FREE R VALUE :: 0.18283 Date: 2010-05-05
FREE R VALUE TEST SET SIZE (%) :: 5.0 Date: 2010-05-05
FREE R VALUE TEST SET COUNT :: 4919 Date: 2010-05-05
TOTAL NUMBER OF BINS USED :: 20 Date: 2010-05-05
BIN RESOLUTION RANGE HIGH (A) :: 1.400 Date: 2010-05-05
BIN RESOLUTION RANGE LOW (A) :: 1.437 Date: 2010-05-05
REFLECTIONS IN BIN (WORKING SET) :: 5277 Date: 2010-05-05
BIN R VALUE (WORKING SET) :: 0.335 Date: 2010-05-05
BIN FREE R VALUE :: 0.349 Date: 2010-05-05
BIN FREE R VALUE TEST SET COUNT :: 278 Date: 2010-05-05
MEAN B VALUE (OVERALL, A**2) :: 12.155 Date: 2010-05-05
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 0.22 Date: 2010-05-05
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: -1.77 Date: 2010-05-05
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: 1.55 Date: 2010-05-05
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.00 Date: 2010-05-05
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.00 Date: 2010-05-05
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.00 Date: 2010-05-05
SPACE GROUP: P212121 Date: 2010-05-05
MAIN-CHAIN ANGLE RMS (A**2) :: 1.616 Date: 2010-05-05
BOND LENGTHS RMS DEVIATIONS (A) :: 0.018 Date: 2010-05-05
Refinement Log: 35_refmac5.log Date: 2010-05-05
Reflection File: L2_L123_xds_eden-unique_refmac29.mtz Date: 2010-05-05
PDB file: L123_model_warp_sharp_xds_resolve_cad_warpNtrace_refmac29_qc.pdb Date: 2010-05-05
Program: REFMAC Date: 2010-05-05
Version: 5.5.0102 Date: 2010-05-05
Cell A: 46.179 Date: 2010-05-05
Cell B: 72.019 Date: 2010-05-05
Cell C: 154.130 Date: 2010-05-05
Angle Alpha: 90.00 Date: 2010-05-05
Angle Beta: 90.00 Date: 2010-05-05
Angle Gamma: 90.00 Date: 2010-05-05
ALL ATOMS: 4559 Date: 2010-05-05
ESU BASED ON R VALUE: 0.058 Date: 2010-05-05
ESU BASED ON FREE R VALUE: 0.058 Date: 2010-05-05
ESU BASED ON MAXIMUM LIKELIHOOD: 0.044 Date: 2010-05-05
ESU FOR B VALUE BASED ON MAXIMUM LIKELIHOOD: 2.616 Date: 2010-05-05
CORRELATION COEFFICIENT FO-FC: 0.974 Date: 2010-05-05
CORRELATION COEFFICIENT FO-FC FREE: 0.968 Date: 2010-05-05
BOND LENGTHS REFINED ATOMS - LENGTH COUNT: 4175 Date: 2010-05-05
BOND LENGTHS REFINED ATOMS - LENGTH WEIGHT: 0.021 Date: 2010-05-05
BOND ANGLES REFINED ATOMS - ANGLE WEIGHT: 1.960 Date: 2010-05-05
CHIRAL-CENTER RESTRAINTS RMS: 0.094 Date: 2010-05-05
TORSION ANGLES, PERIOD COUNT: 568::176::713::28 Date: 2010-05-05
TORSION ANGLES, PERIOD RMS: 6.005::35.699::11.143::11.389 Date: 2010-05-05
TORSION ANGLES, PERIOD WEIGHT: 5.000::24.432::15.000::15.000 Date: 2010-05-05
CHIRAL-CENTER RESTRAINTS COUNT: 630 Date: 2010-05-05
CHIRAL-CENTER RESTRAINTS WEIGHT: 0.200 Date: 2010-05-05
GENERAL PLANES REFINED ATOMS COUNT: 4880 Date: 2010-05-05
GENERAL PLANES REFINED ATOMS RMS: 0.008 Date: 2010-05-05
GENERAL PLANES REFINED ATOMS WEIGHT: 0.020 Date: 2010-05-05
MAIN-CHAIN BOND REFINED ATOMS COUNT: 2650 Date: 2010-05-05
MAIN-CHAIN BOND REFINED ATOMS RMS: 1.535 Date: 2010-05-05
MAIN-CHAIN BOND REFINED ATOMS WEIGHT: 3.000 Date: 2010-05-05
MAIN-CHAIN ANGLE REFINED ATOMS COUNT: 4323 Date: 2010-05-05
MAIN-CHAIN ANGLE REFINED ATOMS RMS: 2.466 Date: 2010-05-05
MAIN-CHAIN ANGLE REFINED ATOMS WEIGHT: 5.000 Date: 2010-05-05
SIDE-CHAIN BOND REFINED ATOMS COUNT: 1525 Date: 2010-05-05
SIDE-CHAIN BOND REFINED ATOMS RMS: 4.407 Date: 2010-05-05
SIDE-CHAIN BOND REFINED ATOMS WEIGHT: 8.000 Date: 2010-05-05
SIDE-CHAIN ANGLE REFINED ATOMS COUNT: 1379 Date: 2010-05-05
SIDE-CHAIN ANGLE REFINED ATOMS RMS: 6.562 Date: 2010-05-05
SIDE-CHAIN ANGLE REFINED ATOMS WEIGHT: 11.000 Date: 2010-05-05
METHOD USED: MASK Date: 2010-05-05
VDW PROBE RADIUS: 1.20 Date: 2010-05-05
ION PROBE RADIUS: 0.80 Date: 2010-05-05
SHRINKAGE RADIUS: 0.80 Date: 2010-05-05
Refinement Date : 2010-05-05 Date: 2010-05-05
Refinement Technical Note: qc_check_29.html Date: 2010-05-05
Structure Refinement Summary: MI4130F_refinement_summary.txt Date: 2010-05-05
Matthews Coef: 2.51 Date: 2010-05-16
Solvent Percentage: 51.12 Date: 2010-05-16

Collection: 87999 Cell: 3 Date: 2010-06-29 Status: Success Previous Location: Collection: 85932 Cell: 3 Collection: 85928 Cell: 2 Collection: 85931 Cell: 2 Collection: 85930 Cell: 2 Collection: 87999 Cell: 2

Name of refinement run: ref_3 Date: 2010-06-29
Performed By: 2594 Date: 2010-06-29
REFINEMENT TARGET :: MAXIMUM LIKELIHOOD WITH PHASES Date: 2010-06-29
RESOLUTION RANGE HIGH:: 1.40 Date: 2010-06-29
DATA CUTOFF (SIGMA(F)) :: NONE Date: 2010-06-29
COMPLETENESS (WORKING+TEST) (%) :: 96.42 Date: 2010-06-29
NUMBER OF REFLECTIONS :: 93442 Date: 2010-06-29
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2010-06-29
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2010-06-29
R VALUE (WORKING SET) :: 0.16772 Date: 2010-06-29
FREE R VALUE :: 0.18612 Date: 2010-06-29
FREE R VALUE TEST SET SIZE (%) :: 5.0 Date: 2010-06-29
FREE R VALUE TEST SET COUNT :: 4919 Date: 2010-06-29
TOTAL NUMBER OF BINS USED :: 20 Date: 2010-06-29
BIN RESOLUTION RANGE HIGH (A) :: 1.400 Date: 2010-06-29
BIN RESOLUTION RANGE LOW (A) :: 1.437 Date: 2010-06-29
REFLECTIONS IN BIN (WORKING SET) :: 5277 Date: 2010-06-29
BIN R VALUE (WORKING SET) :: 0.342 Date: 2010-06-29
BIN FREE R VALUE :: 0.344 Date: 2010-06-29
BIN FREE R VALUE TEST SET COUNT :: 278 Date: 2010-06-29
MEAN B VALUE (OVERALL, A**2) :: 17.920 Date: 2010-06-29
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 0.22 Date: 2010-06-29
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: -1.78 Date: 2010-06-29
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: 1.56 Date: 2010-06-29
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.00 Date: 2010-06-29
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.00 Date: 2010-06-29
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.00 Date: 2010-06-29
SPACE GROUP: P212121 Date: 2010-06-29
MAIN-CHAIN ANGLE RMS (A**2) :: 1.625 Date: 2010-06-29
BOND LENGTHS RMS DEVIATIONS (A) :: 0.018 Date: 2010-06-29
Refinement Log: 40_refmac5.log Date: 2010-06-29
Reflection File: L2_L123_xds_eden-unique_refmac34.mtz Date: 2010-06-29
PDB file: L123_model_warp_sharp_xds_resolve_cad_warpNtrace_refmac34_qc.pdb Date: 2010-06-29
Program: REFMAC Date: 2010-06-29
Version: 5.5.0110 Date: 2010-06-29
Cell A: 46.179 Date: 2010-06-29
Cell B: 72.019 Date: 2010-06-29
Cell C: 154.130 Date: 2010-06-29
Angle Alpha: 90.00 Date: 2010-06-29
Angle Beta: 90.00 Date: 2010-06-29
Angle Gamma: 90.00 Date: 2010-06-29
ALL ATOMS: 4592 Date: 2010-06-29
ESU BASED ON R VALUE: 0.060 Date: 2010-06-29
ESU BASED ON FREE R VALUE: 0.059 Date: 2010-06-29
ESU BASED ON MAXIMUM LIKELIHOOD: 0.045 Date: 2010-06-29
ESU FOR B VALUE BASED ON MAXIMUM LIKELIHOOD: 2.478 Date: 2010-06-29
CORRELATION COEFFICIENT FO-FC: 0.973 Date: 2010-06-29
CORRELATION COEFFICIENT FO-FC FREE: 0.968 Date: 2010-06-29
BOND LENGTHS REFINED ATOMS - LENGTH COUNT: 4203 Date: 2010-06-29
BOND LENGTHS REFINED ATOMS - LENGTH WEIGHT: 0.021 Date: 2010-06-29
BOND ANGLES REFINED ATOMS - ANGLE WEIGHT: 1.959 Date: 2010-06-29
CHIRAL-CENTER RESTRAINTS RMS: 0.098 Date: 2010-06-29
TORSION ANGLES, PERIOD COUNT: 576::176::718::28 Date: 2010-06-29
TORSION ANGLES, PERIOD RMS: 5.975::35.671::11.054::11.545 Date: 2010-06-29
TORSION ANGLES, PERIOD WEIGHT: 5.000::24.432::15.000::15.000 Date: 2010-06-29
CHIRAL-CENTER RESTRAINTS COUNT: 635 Date: 2010-06-29
CHIRAL-CENTER RESTRAINTS WEIGHT: 0.200 Date: 2010-06-29
GENERAL PLANES REFINED ATOMS COUNT: 4936 Date: 2010-06-29
GENERAL PLANES REFINED ATOMS RMS: 0.008 Date: 2010-06-29
GENERAL PLANES REFINED ATOMS WEIGHT: 0.020 Date: 2010-06-29
MAIN-CHAIN BOND REFINED ATOMS COUNT: 2678 Date: 2010-06-29
MAIN-CHAIN BOND REFINED ATOMS RMS: 1.594 Date: 2010-06-29
MAIN-CHAIN BOND REFINED ATOMS WEIGHT: 3.000 Date: 2010-06-29
MAIN-CHAIN ANGLE REFINED ATOMS COUNT: 4372 Date: 2010-06-29
MAIN-CHAIN ANGLE REFINED ATOMS RMS: 2.565 Date: 2010-06-29
MAIN-CHAIN ANGLE REFINED ATOMS WEIGHT: 5.000 Date: 2010-06-29
SIDE-CHAIN BOND REFINED ATOMS COUNT: 1525 Date: 2010-06-29
SIDE-CHAIN BOND REFINED ATOMS RMS: 4.398 Date: 2010-06-29
SIDE-CHAIN BOND REFINED ATOMS WEIGHT: 8.000 Date: 2010-06-29
SIDE-CHAIN ANGLE REFINED ATOMS COUNT: 1374 Date: 2010-06-29
SIDE-CHAIN ANGLE REFINED ATOMS RMS: 6.627 Date: 2010-06-29
SIDE-CHAIN ANGLE REFINED ATOMS WEIGHT: 11.000 Date: 2010-06-29
METHOD USED: MASK Date: 2010-06-29
VDW PROBE RADIUS: 1.20 Date: 2010-06-29
ION PROBE RADIUS: 0.80 Date: 2010-06-29
SHRINKAGE RADIUS: 0.80 Date: 2010-06-29
Refinement Date : 2010-06-29 Date: 2010-06-29
Refinement Technical Note: qc_check_34.html Date: 2010-06-29
Structure Refinement Summary: MI4130F_refinement_summary.txt Date: 2010-06-29
Matthews Coef: 2.51 Date: 2010-09-26
Solvent Percentage: 51.12 Date: 2010-09-26

Collection: 87999 Cell: 4 Date: 2010-06-29 Status: Success Previous Location: Collection: 85932 Cell: 3 Collection: 85928 Cell: 2 Collection: 85931 Cell: 2 Collection: 85930 Cell: 2 Collection: 87999 Cell: 3

Name of refinement run: ref_4 Date: 2010-06-30
Performed By: 2594 Date: 2010-06-30
REFINEMENT TARGET :: MAXIMUM LIKELIHOOD WITH PHASES Date: 2010-06-30
RESOLUTION RANGE HIGH:: 1.40 Date: 2010-06-30
DATA CUTOFF (SIGMA(F)) :: NONE Date: 2010-06-30
COMPLETENESS (WORKING+TEST) (%) :: 96.42 Date: 2010-06-30
NUMBER OF REFLECTIONS :: 93442 Date: 2010-06-30
CROSS-VALIDATION METHOD :: THROUGHOUT Date: 2010-06-30
FREE R VALUE TEST SET SELECTION :: RANDOM Date: 2010-06-30
R VALUE (WORKING SET) :: 0.16772 Date: 2010-06-30
FREE R VALUE :: 0.18612 Date: 2010-06-30
FREE R VALUE TEST SET SIZE (%) :: 5.0 Date: 2010-06-30
FREE R VALUE TEST SET COUNT :: 4919 Date: 2010-06-30
TOTAL NUMBER OF BINS USED :: 20 Date: 2010-06-30
BIN RESOLUTION RANGE HIGH (A) :: 1.400 Date: 2010-06-30
BIN RESOLUTION RANGE LOW (A) :: 1.437 Date: 2010-06-30
REFLECTIONS IN BIN (WORKING SET) :: 5277 Date: 2010-06-30
BIN R VALUE (WORKING SET) :: 0.342 Date: 2010-06-30
BIN FREE R VALUE :: 0.344 Date: 2010-06-30
BIN FREE R VALUE TEST SET COUNT :: 278 Date: 2010-06-30
MEAN B VALUE (OVERALL, A**2) :: 17.920 Date: 2010-06-30
OVERALL ANISOTROPIC B VALUE B11 (A**2) :: 0.22 Date: 2010-06-30
OVERALL ANISOTROPIC B VALUE B22 (A**2) :: -1.78 Date: 2010-06-30
OVERALL ANISOTROPIC B VALUE B33 (A**2) :: 1.56 Date: 2010-06-30
OVERALL ANISOTROPIC B VALUE B12 (A**2) :: 0.00 Date: 2010-06-30
OVERALL ANISOTROPIC B VALUE B13 (A**2) :: 0.00 Date: 2010-06-30
OVERALL ANISOTROPIC B VALUE B23 (A**2) :: 0.00 Date: 2010-06-30
SPACE GROUP: P212121 Date: 2010-06-30
MAIN-CHAIN ANGLE RMS (A**2) :: 1.625 Date: 2010-06-30
BOND LENGTHS RMS DEVIATIONS (A) :: 0.018 Date: 2010-06-30
Refinement Log: 40_refmac5.log Date: 2010-06-30
Reflection File: L2_L123_xds_eden-unique_refmac34.mtz Date: 2010-06-30
PDB file: L123_model_warp_sharp_xds_resolve_cad_warpNtrace_refmac34_qc.pdb Date: 2010-06-30
Program: REFMAC Date: 2010-06-30
Version: 5.5.0110 Date: 2010-06-30
Cell A: 46.179 Date: 2010-06-30
Cell B: 72.019 Date: 2010-06-30
Cell C: 154.130 Date: 2010-06-30
Angle Alpha: 90.00 Date: 2010-06-30
Angle Beta: 90.00 Date: 2010-06-30
Angle Gamma: 90.00 Date: 2010-06-30
ALL ATOMS: 4592 Date: 2010-06-30
ESU BASED ON R VALUE: 0.060 Date: 2010-06-30
ESU BASED ON FREE R VALUE: 0.059 Date: 2010-06-30
ESU BASED ON MAXIMUM LIKELIHOOD: 0.045 Date: 2010-06-30
ESU FOR B VALUE BASED ON MAXIMUM LIKELIHOOD: 2.478 Date: 2010-06-30
CORRELATION COEFFICIENT FO-FC: 0.973 Date: 2010-06-30
CORRELATION COEFFICIENT FO-FC FREE: 0.968 Date: 2010-06-30
BOND LENGTHS REFINED ATOMS - LENGTH COUNT: 4203 Date: 2010-06-30
BOND LENGTHS REFINED ATOMS - LENGTH WEIGHT: 0.021 Date: 2010-06-30
BOND ANGLES REFINED ATOMS - ANGLE WEIGHT: 1.959 Date: 2010-06-30
CHIRAL-CENTER RESTRAINTS RMS: 0.098 Date: 2010-06-30
TORSION ANGLES, PERIOD COUNT: 576::176::718::28 Date: 2010-06-30
TORSION ANGLES, PERIOD RMS: 5.975::35.671::11.054::11.545 Date: 2010-06-30
TORSION ANGLES, PERIOD WEIGHT: 5.000::24.432::15.000::15.000 Date: 2010-06-30
CHIRAL-CENTER RESTRAINTS COUNT: 635 Date: 2010-06-30
CHIRAL-CENTER RESTRAINTS WEIGHT: 0.200 Date: 2010-06-30
GENERAL PLANES REFINED ATOMS COUNT: 4936 Date: 2010-06-30
GENERAL PLANES REFINED ATOMS RMS: 0.008 Date: 2010-06-30
GENERAL PLANES REFINED ATOMS WEIGHT: 0.020 Date: 2010-06-30
MAIN-CHAIN BOND REFINED ATOMS COUNT: 2678 Date: 2010-06-30
MAIN-CHAIN BOND REFINED ATOMS RMS: 1.594 Date: 2010-06-30
MAIN-CHAIN BOND REFINED ATOMS WEIGHT: 3.000 Date: 2010-06-30
MAIN-CHAIN ANGLE REFINED ATOMS COUNT: 4372 Date: 2010-06-30
MAIN-CHAIN ANGLE REFINED ATOMS RMS: 2.565 Date: 2010-06-30
MAIN-CHAIN ANGLE REFINED ATOMS WEIGHT: 5.000 Date: 2010-06-30
SIDE-CHAIN BOND REFINED ATOMS COUNT: 1525 Date: 2010-06-30
SIDE-CHAIN BOND REFINED ATOMS RMS: 4.398 Date: 2010-06-30
SIDE-CHAIN BOND REFINED ATOMS WEIGHT: 8.000 Date: 2010-06-30
SIDE-CHAIN ANGLE REFINED ATOMS COUNT: 1374 Date: 2010-06-30
SIDE-CHAIN ANGLE REFINED ATOMS RMS: 6.627 Date: 2010-06-30
SIDE-CHAIN ANGLE REFINED ATOMS WEIGHT: 11.000 Date: 2010-06-30
METHOD USED: MASK Date: 2010-06-30
VDW PROBE RADIUS: 1.20 Date: 2010-06-30
ION PROBE RADIUS: 0.80 Date: 2010-06-30
SHRINKAGE RADIUS: 0.80 Date: 2010-06-30
Refinement Date : 2010-06-29 Date: 2010-06-30
Refinement Technical Note: qc_check_37.html Date: 2010-06-30
Structure Refinement Summary: MI4130F_refinement_summary.txt Date: 2010-06-30
Matthews Coef: 2.51 Date: 2010-09-26
Solvent Percentage: 51.12 Date: 2010-09-26

STAGE: QC

Collection: 90032 Cell: 1 Date: 2010-03-22 Status: QC Return Previous Location: Collection: 87999 Cell: 1

Performed By: 2793 Date: 2010-03-22
QC Log: qc1.txt Date: 2010-03-22
QC Date: 2010-03-22 Date: 2010-03-22
QC Set Name: qc1 Date: 2010-03-22

Collection: 90032 Cell: 2 Date: 2010-06-24 Status: QC Return Previous Location: Collection: 87999 Cell: 2

Performed By: 2793 Date: 2010-06-24
QC Log: qc2 Date: 2010-06-24
QC Date: 2010-06-24 Date: 2010-06-24
QC Set Name: qc2 Date: 2010-06-24

Collection: 90032 Cell: 3 Date: 2010-06-30 Status: Success Previous Location: Collection: 87999 Cell: 4

QC Comments: ready for deposition Date: 2010-06-30
Performed By: 2793 Date: 2010-06-30
QC Date: 2010-06-30 Date: 2010-06-30
QC Set Name: qc3 Date: 2010-06-30

STAGE: Validation

Collection: 92756 Cell: 1 Date: 2010-07-09 Status: Success Previous Location: Collection: 90032 Cell: 3

STAGE: PDB Deposition

Collection: 92914 Cell: 1 Date: 2010-07-09 Status: Success Previous Location: Collection: 92756 Cell: 1

PDB ID: 3nwp Date: 2010-07-09
RCSB ID: rcsb060373 Date: 2010-07-09
PDB File: mi4130f.pdb Date: 2010-07-09
Coordinate mmCIF File: mi4130f_coor.mmCIF.gz Date: 2010-07-09
Structure factor mmCIF File: mi4130f_sf.mmCIF.gz Date: 2010-07-09
Deposition Date: 2010-07-09 Date: 2010-07-09

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