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- PDB-4yg2: X-ray crystal structur of Escherichia coli RNA polymerase sigma70... -

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Basic information

Entry
Database: PDB / ID: 4yg2
TitleX-ray crystal structur of Escherichia coli RNA polymerase sigma70 holoenzyme
Components
  • (DNA-directed RNA polymerase subunit ...) x 4
  • RNA polymerase sigma factor RpoD
KeywordsTRANSFERASE/TRANSCRIPTION / RNA polymerase / TRANSFERASE-TRANSCRIPTION complex
Function / homology
Function and homology information


sigma factor antagonist complex / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / sigma factor activity / DNA-directed RNA polymerase complex / DNA-templated transcription initiation / ribonucleoside binding / DNA-directed 5'-3' RNA polymerase activity / DNA-directed RNA polymerase / response to heat ...sigma factor antagonist complex / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / sigma factor activity / DNA-directed RNA polymerase complex / DNA-templated transcription initiation / ribonucleoside binding / DNA-directed 5'-3' RNA polymerase activity / DNA-directed RNA polymerase / response to heat / protein dimerization activity / negative regulation of DNA-templated transcription / DNA-templated transcription / magnesium ion binding / DNA binding / zinc ion binding / cytosol / cytoplasm
Similarity search - Function
Helix Hairpins - #1670 / RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; Domain 6 / DNA-directed RNA polymerase, subunit 2, domain 6 / RNA polymerase II, Rpb2 subunit, wall domain / RNA polymerase sigma factor 70, non-essential domain / Sigma-70, non-essential region ...Helix Hairpins - #1670 / RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / Rna Polymerase Beta Subunit; Chain: C, domain 4 / DNA-directed RNA polymerase, beta subunit, external 1 domain / Dna-directed Rna Polymerase Ii 140kd Polypeptide; Chain: B; Domain 6 / DNA-directed RNA polymerase, subunit 2, domain 6 / RNA polymerase II, Rpb2 subunit, wall domain / RNA polymerase sigma factor 70, non-essential domain / Sigma-70, non-essential region / RNA polymerase sigma factor 70, region 1.1 / Sigma-70 factor, region 1.1 superfamily / Sigma-70 factor, region 1.1 / RNA polymerase subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / RNA polymerase II/Efflux pump adaptor protein, barrel-sandwich hybrid domain / DNA-directed RNA polymerase, insert domain / RNA polymerase, RBP11-like subunit / RNA Polymerase Alpha Subunit; Chain A, domain 2 / Sigma-70 factors family signature 1. / RNA polymerase sigma factor RpoD, C-terminal / RNA polymerase sigma factor RpoD / : / RNA polymerase sigma-70 region 1.2 / Sigma-70 factor, region 1.2 / RNA polymerase sigma-70 region 3 / Sigma-70 region 3 / Sigma-70 factors family signature 2. / RNA polymerase sigma-70 / RNA polymerase sigma-70 region 4 / Sigma-70, region 4 / Helix Hairpins / RNA polymerase sigma-70 region 2 / RNA polymerase sigma-70 like domain / Sigma-70 region 2 / RNA polymerase sigma factor, region 2 / RNA polymerase sigma factor, region 3/4-like / Gyrase A; domain 2 / DNA-directed RNA polymerase, omega subunit / DNA-directed RNA polymerase, subunit beta-prime, bacterial type / DNA-directed RNA polymerase, beta subunit, external 1 domain superfamily / DNA-directed RNA polymerase, beta subunit, external 1 domain / RNA polymerase beta subunit external 1 domain / RNA polymerase, alpha subunit, C-terminal / Bacterial RNA polymerase, alpha chain C terminal domain / DNA-directed RNA polymerase, alpha subunit / DNA-directed RNA polymerase beta subunit, bacterial-type / 5' to 3' exonuclease, C-terminal subdomain / Beta Complex / Helix non-globular / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / RNA polymerase Rpb6 / RNA polymerase, subunit omega/Rpo6/RPB6 / RNA polymerase Rpb6 / RNA polymerase Rpb1, domain 3 superfamily / RPB6/omega subunit-like superfamily / RNA polymerase Rpb1, clamp domain superfamily / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / DNA-directed RNA polymerase, subunit beta-prime / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / DNA-directed RNA polymerase, insert domain / DNA-directed RNA polymerase, RpoA/D/Rpb3-type / RNA polymerase Rpb3/RpoA insert domain / RNA polymerase Rpb3/Rpb11 dimerisation domain / RNA polymerases D / RNA polymerase, alpha subunit / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 4 / RNA polymerase Rpb1, domain 2 / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 4 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / RNA polymerase, N-terminal / RNA polymerase Rpb1, funnel domain superfamily / RNA polymerase I subunit A N-terminus / DNA-directed RNA polymerase, insert domain superfamily / RNA polymerase, RBP11-like subunit / RNA polymerase Rpb2, domain 2 / RNA polymerase Rpb2, domain 2 / RNA polymerase, beta subunit, conserved site / RNA polymerase Rpb2, domain 7 / RNA polymerase Rpb2, domain 3 / RNA polymerase Rpb2, OB-fold / RNA polymerase Rpb2, domain 7 / RNA polymerase Rpb2, domain 3 / RNA polymerases beta chain signature. / DNA-directed RNA polymerase, subunit 2, hybrid-binding domain / DNA-directed RNA polymerase, subunit 2 / DNA-directed RNA polymerase, subunit 2, hybrid-binding domain superfamily / RNA polymerase Rpb2, domain 6 / Special / DNA polymerase; domain 1 / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Arc Repressor Mutant, subunit A / Roll / Winged helix-like DNA-binding domain superfamily
Similarity search - Domain/homology
RNA polymerase sigma factor RpoD / DNA-directed RNA polymerase subunit alpha / DNA-directed RNA polymerase subunit omega / DNA-directed RNA polymerase subunit beta' / DNA-directed RNA polymerase subunit beta
Similarity search - Component
Biological speciesEscherichia coli O157:H7 (bacteria)
Escherichia coli K12 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.7 Å
AuthorsMurakami, K.S.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM087350 United States
Citation
Journal: J. Biol. Chem. / Year: 2013
Title: X-ray crystal structure of Escherichia coli RNA polymerase sigma70 holoenzyme
Authors: Murakami, K.S.
#1: Journal: J.Med.Chem. / Year: 2015
Title: X-ray Crystal Structures of Escherichia coli RNA Polymerase with Switch Region Binding Inhibitors Enable Rational Design of Squaramides with an Improved Fraction Unbound to Human Plasma Protein.
Authors: Molodtsov, V. / Fleming, P.R. / Eyermann, C.J. / Ferguson, A.D. / Foulk, M.A. / McKinney, D.C. / Masse, C.E. / Buurman, E.T. / Murakami, K.S.
History
DepositionFeb 25, 2015Deposition site: RCSB / Processing site: RCSB
SupersessionMar 18, 2015ID: 4IGC
Revision 1.0Mar 18, 2015Provider: repository / Type: Initial release
Revision 1.1Apr 22, 2015Group: Database references
Revision 1.2Sep 20, 2017Group: Author supporting evidence / Database references ...Author supporting evidence / Database references / Derived calculations / Source and taxonomy
Category: citation / entity_src_gen ...citation / entity_src_gen / pdbx_audit_support / pdbx_struct_oper_list
Item: _citation.journal_id_CSD / _entity_src_gen.pdbx_alt_source_flag ..._citation.journal_id_CSD / _entity_src_gen.pdbx_alt_source_flag / _pdbx_audit_support.funding_organization / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3Dec 25, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Feb 28, 2024Group: Data collection / Database references / Derived calculations
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: DNA-directed RNA polymerase subunit alpha
B: DNA-directed RNA polymerase subunit alpha
C: DNA-directed RNA polymerase subunit beta
D: DNA-directed RNA polymerase subunit beta'
E: DNA-directed RNA polymerase subunit omega
F: RNA polymerase sigma factor RpoD
G: DNA-directed RNA polymerase subunit alpha
H: DNA-directed RNA polymerase subunit alpha
I: DNA-directed RNA polymerase subunit beta
J: DNA-directed RNA polymerase subunit beta'
K: DNA-directed RNA polymerase subunit omega
L: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)920,17220
Polymers919,81412
Non-polymers3598
Water00
1
A: DNA-directed RNA polymerase subunit alpha
B: DNA-directed RNA polymerase subunit alpha
C: DNA-directed RNA polymerase subunit beta
D: DNA-directed RNA polymerase subunit beta'
E: DNA-directed RNA polymerase subunit omega
F: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)460,08610
Polymers459,9076
Non-polymers1794
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area38660 Å2
ΔGint-196 kcal/mol
Surface area159740 Å2
MethodPISA
2
G: DNA-directed RNA polymerase subunit alpha
H: DNA-directed RNA polymerase subunit alpha
I: DNA-directed RNA polymerase subunit beta
J: DNA-directed RNA polymerase subunit beta'
K: DNA-directed RNA polymerase subunit omega
L: RNA polymerase sigma factor RpoD
hetero molecules


Theoretical massNumber of molelcules
Total (without water)460,08610
Polymers459,9076
Non-polymers1794
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area37130 Å2
ΔGint-185 kcal/mol
Surface area153080 Å2
MethodPISA
Unit cell
Length a, b, c (Å)187.308, 205.901, 309.185
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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DNA-directed RNA polymerase subunit ... , 4 types, 10 molecules ABGHCIDJEK

#1: Protein
DNA-directed RNA polymerase subunit alpha / RNAP subunit alpha / RNA polymerase subunit alpha / Transcriptase subunit alpha


Mass: 36558.680 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli O157:H7 (bacteria) / Strain: O157:H7 / Gene: rpoA, Z4665, ECs4160 / Plasmid: pGEMABC / Details (production host): addgene #45398 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P0A7Z6, DNA-directed RNA polymerase
#2: Protein DNA-directed RNA polymerase subunit beta / RNAP subunit beta / RNA polymerase subunit beta / Transcriptase subunit beta


Mass: 150820.875 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli O157:H7 (bacteria) / Strain: O157:H7 / Gene: rpoB, Z5560, ECs4910 / Plasmid: pGEMABC / Details (production host): addgene #45398 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P0A8V4, DNA-directed RNA polymerase
#3: Protein DNA-directed RNA polymerase subunit beta' / RNAP subunit beta' / RNA polymerase subunit beta' / Transcriptase subunit beta'


Mass: 155366.781 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli O157:H7 (bacteria) / Strain: O157:H7 / Gene: rpoC, Z5561, ECs4911 / Plasmid: pGEMABC / Details (production host): addgene #45398 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P0A8T8, DNA-directed RNA polymerase
#4: Protein DNA-directed RNA polymerase subunit omega / RNAP omega subunit / RNA polymerase omega subunit / Transcriptase subunit omega


Mass: 10249.547 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli O157:H7 (bacteria) / Strain: O157:H7 / Gene: rpoZ, Z5075, ECs4524 / Plasmid: pACYCDuet-1_Ec_rpoZ / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P0A802, DNA-directed RNA polymerase

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Protein , 1 types, 2 molecules FL

#5: Protein RNA polymerase sigma factor RpoD / Sigma-70


Mass: 70352.242 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli K12 (bacteria) / Strain: K12 / Gene: rpoD, alt, b3067, JW3039 / Plasmid: pGEMD / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P00579

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Non-polymers , 2 types, 8 molecules

#6: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Mg
#7: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.24 Å3/Da / Density % sol: 62.05 %
Crystal growTemperature: 300 K / Method: vapor diffusion, hanging drop / Details: 0.1M HEPES-HCL (PH7), 0.2M CaACETATE, 15% PEG400

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: CHESS / Beamline: A1 / Wavelength: 0.978 Å
DetectorType: ADSC QUANTUM 210 / Detector: CCD / Date: Jun 12, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.978 Å / Relative weight: 1
ReflectionResolution: 3.6→30 Å / Num. obs: 123448 / % possible obs: 96.8 % / Redundancy: 4.5 % / Net I/σ(I): 10.1

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Processing

Software
NameVersionClassification
PHENIX(phenix.refine: 1.9_1692)refinement
HKL-2000data reduction
HKL-2000data scaling
Cootmodel building
RefinementResolution: 3.7→29.978 Å / SU ML: 0.55 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 27.94 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2601 6179 5.01 %
Rwork0.1914 --
obs0.1949 123398 96.77 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.7→29.978 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms55733 0 8 0 55741
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01356551
X-RAY DIFFRACTIONf_angle_d1.69776329
X-RAY DIFFRACTIONf_dihedral_angle_d18.08821815
X-RAY DIFFRACTIONf_chiral_restr0.078695
X-RAY DIFFRACTIONf_plane_restr0.00810012
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.7-3.7420.40591830.32293529X-RAY DIFFRACTION88
3.742-3.78590.36612030.30353827X-RAY DIFFRACTION97
3.7859-3.8320.33932030.29553879X-RAY DIFFRACTION96
3.832-3.88040.38081970.3163796X-RAY DIFFRACTION95
3.8804-3.93130.46341960.36883667X-RAY DIFFRACTION92
3.9313-3.98510.37871940.28653704X-RAY DIFFRACTION92
3.9851-4.04190.32932020.24863875X-RAY DIFFRACTION97
4.0419-4.10210.31492030.23933848X-RAY DIFFRACTION97
4.1021-4.1660.32212050.22993877X-RAY DIFFRACTION97
4.166-4.23410.2872030.21673871X-RAY DIFFRACTION97
4.2341-4.30690.29462040.20863881X-RAY DIFFRACTION97
4.3069-4.3850.28512040.20123881X-RAY DIFFRACTION97
4.385-4.46910.24552040.1983892X-RAY DIFFRACTION97
4.4691-4.560.26692060.19493863X-RAY DIFFRACTION97
4.56-4.65880.26512040.18743870X-RAY DIFFRACTION97
4.6588-4.76670.24572060.18183898X-RAY DIFFRACTION97
4.7667-4.88550.25322080.18113927X-RAY DIFFRACTION97
4.8855-5.0170.24382070.17913925X-RAY DIFFRACTION98
5.017-5.16390.24412090.183937X-RAY DIFFRACTION98
5.1639-5.32960.27832100.17823940X-RAY DIFFRACTION98
5.3296-5.5190.25862110.17913968X-RAY DIFFRACTION98
5.519-5.73850.25932080.18033986X-RAY DIFFRACTION99
5.7385-5.99770.28672090.18463988X-RAY DIFFRACTION99
5.9977-6.31110.27162110.19674015X-RAY DIFFRACTION99
6.3111-6.70240.26452090.19244028X-RAY DIFFRACTION99
6.7024-7.21320.26512130.19094027X-RAY DIFFRACTION99
7.2132-7.92690.24912150.16724038X-RAY DIFFRACTION99
7.9269-9.04630.19782160.14284048X-RAY DIFFRACTION98
9.0463-11.29510.17272110.12944052X-RAY DIFFRACTION98
11.2951-29.97890.22852250.174182X-RAY DIFFRACTION98
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.423-0.33460.53550.2958-0.2990.7414-0.0559-1.10880.02710.954-0.01780.17870.78690.40290.00011.74060.06170.04711.35660.14861.033691.688510.23746.3268
21.44610.8029-0.66694.816-0.87763.391-0.0123-0.33920.37560.27210.1930.2702-0.4673-0.12580.00031.36720.17480.06281.3028-0.11821.0383101.920241.809334.2683
31.3542-0.3801-0.17811.18570.5711.32690.3127-1.1229-0.26021.3188-0.10810.28160.62770.7766-0.00151.84690.18250.19411.53130.10561.206990.277212.393945.1955
41.0462-0.9252-0.52530.879-0.66420.5338-0.2466-0.7751-0.17750.2630.3959-1.3104-0.30450.019-0.00081.90280.1105-0.1042.0344-0.09091.924366.449756.889623.3888
51.695-0.563-0.13560.2960.39780.5817-0.419-1.09720.2248-0.53780.05230.50580.337-0.73130.00131.1969-0.1856-0.02741.35510.1681.172775.031211.977430.5032
62.21260.301-0.84561.34541.04051.276-0.025-0.1337-0.36811.65250.3040.64170.8088-0.47360.00172.5488-0.28140.55471.97150.46642.010268.7014-21.668937.9901
71.8879-1.2810.39321.5156-0.27132.0446-0.1894-0.16040.50520.3923-0.35242.31570.4335-0.14220.05271.557-0.1470.51021.48460.26421.160975.01629.803432.9979
82.0470.7617-0.65912.5578-0.91172.14020.13110.28770.3122-0.1309-0.2903-0.1622-0.85450.7833-0.00021.0192-0.1685-0.13951.25470.0431.085132.490242.9228-9.2542
90.8825-0.15210.4661.73711.77471.33830.4830.2832-0.9221-1.4041-0.3847-0.92680.29690.19460.00052.64170.08420.42712.19150.13151.9193142.26629.3906-49.5409
101.11211.17320.20073.26922.36941.0904-0.34551.0325-0.034-1.24530.1758-0.0020.21150.34310.00121.1459-0.06280.05451.75760.17681.1409134.985930.3512-29.9446
111.77561.4664-0.54052.693-0.51033.6043-0.0620.4762-0.3054-0.41750.0545-0.19220.59310.37740.00130.57120.0601-0.0311.0290.03620.9067128.170520.6973-3.3212
121.6048-0.4944-0.18292.3797-0.77831.3601-0.1056-0.36410.45570.31950.1933-0.0246-0.3675-0.0209-0.00020.74770.0099-0.03011.1018-0.09130.7619111.50239.204615.2875
132.39280.97260.32051.56810.85121.07360.00650.37550.71090.22260.1022-0.25140.00760.5235-0.00011.3252-0.20880.13441.4184-0.03391.3329116.841960.203313.8004
142.0102-1.21130.8641.5014-0.83251.3611-0.0958-0.45150.0230.65360.083-0.14810.06190.1328-0.00030.85730.0282-0.01481.07240.06980.8662111.20118.267721.1924
152.01971.062-3.55082.5356-1.30433.25630.34460.10660.65330.0042-0.01420.1249-0.5044-0.2878-00.6449-0.0603-0.03530.8672-0.08590.941578.21729.9645-18.1078
162.61260.4117-0.90954.04620.36764.6576-0.08550.2596-0.1095-0.517-0.0129-0.0157-0.1807-0.3025-0.00050.76690.0907-0.01510.96320.13870.942888.681339.6522-45.9788
171.3923-0.17380.65771.0357-0.11360.99560.14160.2636-0.6156-0.2328-0.1150.15130.52990.05970.00010.95920.01820.12620.92680.00891.123789.8696-0.2243-10.7416
181.2105-1.2544-0.95563.98244.24125.8672-0.3822-0.8458-0.61471.44090.50610.61952.1728-0.6028-0.01530.6864-0.15380.06411.04910.10461.634160.404213.6456-2.9271
192.21710.39520.42880.20240.2340.35230.9404-0.8738-0.6355-0.5551-0.7187-0.499-1.4336-0.52760.25451.27780.2869-0.03531.035-0.31671.519941.966524.6215-16.9651
200.1382-0.88471.33342.2305-1.70320.6009-0.1731-0.11730.35770.4343-0.0959-0.1614-0.78220.0781-0.00072.40080.01650.5531.73270.07231.872696.424276.2282-66.9423
210.4220.2679-0.38081.0358-0.21060.0624-0.11630.4238-0.3527-1.8979-0.63592.0803-1.5075-0.7136-0.00343.08630.4271-0.58132.5407-0.09533.585574.896961.6737-83.7057
222.47150.2986-0.79682.82230.09343.28240.1383-0.20560.3105-0.0671-0.1798-0.6414-1.31240.8905-0.00041.1923-0.11940.21391.1639-0.01071.5745105.907260.4301-39.2799
230.275-0.7073-0.52261.73911.07540.55520.37890.63720.8517-0.8381-0.1294-0.5308-0.6357-0.59610.00011.34680.0803-0.02991.5860.00081.369457.356460.6145-2.0915
240.4106-0.41540.44520.2532-0.07040.23820.4754-0.32450.1332-0.279-0.25691.025-0.237-0.8011-0.00031.56750.2020.26491.68560.21182.2193-17.8849-19.198-21.4234
251.07410.1984-0.94094.11680.94682.1339-0.0266-0.4493-0.45310.7446-0.07120.50850.7067-0.53280.00061.5705-0.21020.26271.60530.26631.9965-12.5422-51.7335-34.4037
261.8312-1.12690.20685.0641.8691.30590.28-0.19730.0519-1.0325-0.50762.4503-0.6203-0.159-0.08661.65730.03350.81791.60670.28892.1686-16.4817-21.4285-20.6235
270.34790.0619-0.30580.61280.70120.96760.0573-1.2151-0.02760.3453-0.5269-2.19370.5926-0.77130.00551.45670.05780.14621.4690.04052.02173.0627-21.39-12.4618
280.94260.54330.51951.10150.1690.9085-0.0448-0.51831.00290.0297-0.21730.78420.1557-0.3858-0.00062.24010.39090.63541.9975-0.37412.38731.686912.5119-5.4272
291.2074-0.236-0.12481.197-1.41181.93771.4717-0.42720.79111.2542-1.051-1.28950.3356-0.6415-0.03551.9750.09540.92351.6412-0.18411.97631.3303-19.1253-11.8038
301.8771-0.7135-0.06581.7040.3891.72130.14420.719-0.4783-1.0365-0.4450.53850.5189-0.311802.32810.061-0.02481.5698-0.04281.412213.3074-56.1223-81.1024
314.03580.4103-1.50823.1260.00352.2045-0.0193-0.03420.5861-0.5699-0.1586-0.47620.32090.8177-0.00032.04820.0034-0.1161.7252-0.08071.414249.468-24.1302-105.464
321.58161.6126-1.86311.1027-1.44782.0326-0.10970.6994-0.26380.3722-0.13610.24860.3340.4496-0.00012.28330.0577-0.17591.6971-0.0411.45832.4797-44.8652-91.9238
331.3181-0.1881-1.15934.2691.54981.66110.06360.32760.2651-1.08940.1260.12750.0023-0.01930.00051.6985-0.0747-0.08241.41540.22991.330511.6508-33.5441-74.946
340.8399-0.7323-0.73172.57251.41672.1755-0.14160.1229-0.3046-0.29070.14140.94410.3223-0.6429-0.00021.4542-0.2082-0.08691.27420.25251.5720.7461-50.5397-51.3273
350.96720.7928-0.78542.7380.77941.2728-0.41811.42450.0998-0.8060.28161.150.1166-0.5581-0.00041.9824-0.1785-0.04842.62890.25252.054-0.7765-72.0341-56.3196
361.5058-0.39360.21621.5921-0.06691.5544-0.11970.46140.3069-0.32070.11430.6353-0.1448-0.78130.00061.41250.04330.1471.55410.29371.5509-3.197-29.2142-49.343
371.7076-1.4791-2.48533.51890.62082.5026-0.1398-0.2969-0.17960.6090.29950.18380.13030.4224-0.00071.3186-0.0220.12431.1864-0.06881.113445.5576-43.3614-35.6405
383.75550.3697-1.90983.0614-0.23115.2697-0.2125-0.3714-0.0472-0.2106-0.0916-0.0562-0.09140.38180.00071.24840.14980.03770.9798-0.06410.974265.949-54.1942-57.7346
391.6388-0.2977-0.2051.41160.09851.42170.030.1090.6778-0.08770.1437-0.1069-0.48470.196901.4655-0.06270.30521.0668-0.03691.372735.6285-12.7972-43.9911
401.23150.81211.06110.44330.80951.2113-0.6735-1.33840.4492.00080.84230.280.01450.1497-0.00041.77340.15530.22441.7038-0.26761.218439.8755-26.4098-13.4204
410.0470.07950.05780.03920.01850.00050.6185-0.6182-0.74450.72570.2022-0.39651.04680.6904-0.00612.7782-0.0567-0.50922.0081-0.31412.078755.9117-33.2383-3.1468
421.1925-2.08090.20832.08060.489-0.35710.2741-0.2528-0.2563-0.6872-0.38680.03650.5857-0.1419-0.00052.7996-0.11790.40621.6-0.00321.860381.7991-91.7352-74.3249
43-0.10150.19580.2650.2032-0.0815-0.32880.91641.2234-0.10632.0466-0.1188-2.4710.26030.78060.00032.99680.138-0.61052.7527-0.05813.7911105.354-77.0331-60.8192
441.98091.1018-1.74251.4075-0.92353.9103-0.81270.549-1.0605-0.47270.27970.29120.5493-0.77750.00041.9755-0.20450.14681.2206-0.07581.572351.932-74.6062-69.3741
451.19371.5645-0.95462.18870.00932.8788-0.3216-0.4521-0.60081.00840.26580.15931.23420.7192-0.00012.4136-0.09030.17531.63310.11061.513641.9553-72.8056-9.7247
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 7 through 49 )
2X-RAY DIFFRACTION2chain 'A' and (resid 50 through 179 )
3X-RAY DIFFRACTION3chain A and (resid 180 through 233 )
4X-RAY DIFFRACTION4chain 'A' and (resid 234 through 325 )
5X-RAY DIFFRACTION5chain 'B' and (resid 6 through 49 )
6X-RAY DIFFRACTION6chain 'B' and (resid 50 through 179 )
7X-RAY DIFFRACTION7chain 'B' and (resid 180 through 233 )
8X-RAY DIFFRACTION8chain C and (resid 3 through 158 )
9X-RAY DIFFRACTION9chain C and (resid 159 through 370 )
10X-RAY DIFFRACTION10chain C and (resid 371 through 481 )
11X-RAY DIFFRACTION11chain C and (resid 482 through 703 )
12X-RAY DIFFRACTION12chain C and (resid 704 through 883 )
13X-RAY DIFFRACTION13chain C and (resid 884 through 1037 )
14X-RAY DIFFRACTION14chain C and (resid 1038 through 1252 )
15X-RAY DIFFRACTION15chain C and (resid 1253 through 1342 )
16X-RAY DIFFRACTION16chain 'D' and (resid 8 through 332 )
17X-RAY DIFFRACTION17chain 'D' and (resid 333 through 1376 )
18X-RAY DIFFRACTION18chain 'E' and (resid 2 through 60 )
19X-RAY DIFFRACTION19chain 'E' and (resid 61 through 90 )
20X-RAY DIFFRACTION20chain F and (resid 94 through 262 )
21X-RAY DIFFRACTION21chain F and (resid 263 through 354 )
22X-RAY DIFFRACTION22chain F and (resid 355 through 530 )
23X-RAY DIFFRACTION23chain F and (resid 531 through 612 )
24X-RAY DIFFRACTION24chain 'G' and (resid 7 through 49 )
25X-RAY DIFFRACTION25chain 'G' and (resid 50 through 179 )
26X-RAY DIFFRACTION26chain 'G' and (resid 180 through 233 )
27X-RAY DIFFRACTION27chain 'H' and (resid 6 through 49 )
28X-RAY DIFFRACTION28chain 'H' and (resid 50 through 179 )
29X-RAY DIFFRACTION29chain 'H' and (resid 180 through 233 )
30X-RAY DIFFRACTION30chain 'I' and (resid 3 through 158 )
31X-RAY DIFFRACTION31chain 'I' and (resid 159 through 370 )
32X-RAY DIFFRACTION32chain 'I' and (resid 371 through 481 )
33X-RAY DIFFRACTION33chain 'I' and (resid 482 through 703 )
34X-RAY DIFFRACTION34chain 'I' and (resid 704 through 883 )
35X-RAY DIFFRACTION35chain 'I' and (resid 884 through 1037 )
36X-RAY DIFFRACTION36chain 'I' and (resid 1038 through 1252 )
37X-RAY DIFFRACTION37chain 'I' and (resid 1253 through 1342 )
38X-RAY DIFFRACTION38chain 'J' and (resid 16 through 332 )
39X-RAY DIFFRACTION39chain 'J' and (resid 333 through 1375 )
40X-RAY DIFFRACTION40chain 'K' and (resid 2 through 60 )
41X-RAY DIFFRACTION41chain 'K' and (resid 61 through 80 )
42X-RAY DIFFRACTION42chain 'L' and (resid 94 through 262 )
43X-RAY DIFFRACTION43chain 'L' and (resid 263 through 354 )
44X-RAY DIFFRACTION44chain 'L' and (resid 355 through 530 )
45X-RAY DIFFRACTION45chain 'L' and (resid 531 through 613 )

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