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- PDB-5uaq: Escherichia coli RNA polymerase RpoB H526Y mutant -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5uaq
TitleEscherichia coli RNA polymerase RpoB H526Y mutant
Components
  • (DNA-directed RNA polymerase subunit ...) x 4
  • RNA polymerase sigma factor RpoD
KeywordsTRANSFERASE / inhibitor / antibiotic / tuberculosis / rifampin / rifamycin / RNA polymerase / RpoB H526Y
Function / homology
Function and homology information


sigma factor antagonist complex / RNA polymerase complex / submerged biofilm formation / cellular response to cell envelope stress / regulation of DNA-templated transcription initiation / sigma factor activity / bacterial-type flagellum assembly / bacterial-type RNA polymerase core enzyme binding / cytosolic DNA-directed RNA polymerase complex / bacterial-type flagellum-dependent cell motility ...sigma factor antagonist complex / RNA polymerase complex / submerged biofilm formation / cellular response to cell envelope stress / regulation of DNA-templated transcription initiation / sigma factor activity / bacterial-type flagellum assembly / bacterial-type RNA polymerase core enzyme binding / cytosolic DNA-directed RNA polymerase complex / bacterial-type flagellum-dependent cell motility / nitrate assimilation / regulation of DNA-templated transcription elongation / transcription elongation factor complex / transcription antitermination / cell motility / DNA-templated transcription initiation / ribonucleoside binding / DNA-directed RNA polymerase / DNA-directed RNA polymerase activity / response to heat / protein-containing complex assembly / intracellular iron ion homeostasis / protein dimerization activity / response to antibiotic / negative regulation of DNA-templated transcription / magnesium ion binding / DNA binding / zinc ion binding / membrane / cytoplasm / cytosol
Similarity search - Function
RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / 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 II, Rpb2 subunit, wall domain / RNA polymerase subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit ...RNA Polymerase Primary Sigma Factor / RNA Polymerase Primary Sigma Factor / 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 II, Rpb2 subunit, wall domain / RNA polymerase subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / RNA polymerase Rpb1 funnel domain / RNA polymerase, RBP11-like subunit / Sigma-70 factors family signature 1. / Topoisomerase I; Chain A, domain 4 / DNA-directed RNA polymerase, insert domain / RNA polymerase sigma factor RpoD, C-terminal / RNA polymerase sigma factor RpoD / RNA Polymerase Alpha Subunit; Chain A, domain 2 / : / 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 / 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 beta subunit, bacterial-type / DNA-directed RNA polymerase, alpha subunit / Beta Complex / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / DNA-directed RNA polymerase, subunit beta-prime / RNA polymerase Rpb6 / RNA polymerase, subunit omega/Rpo6/RPB6 / RNA polymerase Rpb6 / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 3 superfamily / RPB6/omega subunit-like superfamily / 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 Rpb1, clamp domain superfamily / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / 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 / DNA-directed RNA polymerase, insert domain superfamily / RNA polymerase, N-terminal / RNA polymerase Rpb2, domain 2 / RNA polymerase Rpb1, funnel domain superfamily / RNA polymerase Rpb2, domain 2 / RNA polymerase I subunit A N-terminus / RNA polymerase, RBP11-like subunit / 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 / OB fold (Dihydrolipoamide Acetyltransferase, E2P) / Arc Repressor Mutant, subunit A / Winged helix-like DNA-binding domain superfamily / Alpha-Beta Complex / Beta Barrel / 2-Layer Sandwich / Orthogonal Bundle / Mainly Beta / Mainly Alpha / Alpha Beta
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 (E. coli)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.6 Å
AuthorsMolodtsov, V. / Scharf, N.T. / Stefan, M.A. / Garcia, G.A. / Murakami, K.S.
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R01GM087350 United States
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)R01AI110780 United States
CitationJournal: Mol. Microbiol. / Year: 2017
Title: Structural basis for rifamycin resistance of bacterial RNA polymerase by the three most clinically important RpoB mutations found in Mycobacterium tuberculosis.
Authors: Molodtsov, V. / Scharf, N.T. / Stefan, M.A. / Garcia, G.A. / Murakami, K.S.
History
DepositionDec 19, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 11, 2017Provider: repository / Type: Initial release
Revision 1.1Mar 22, 2017Group: Database references
Revision 1.2Sep 20, 2017Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.3Dec 11, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4Mar 6, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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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)920,17418
Polymers919,86412
Non-polymers3106
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)460,0879
Polymers459,9326
Non-polymers1553
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area38130 Å2
ΔGint-185 kcal/mol
Surface area159530 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)460,0879
Polymers459,9326
Non-polymers1553
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area36590 Å2
ΔGint-174 kcal/mol
Surface area153750 Å2
MethodPISA
Unit cell
Length a, b, c (Å)185.361, 206.280, 308.685
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 (strain K12) (bacteria)
Strain: K12 / Gene: rpoA, pez, phs, sez, b3295, JW3257 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A7Z4, DNA-directed RNA polymerase
#2: Protein DNA-directed RNA polymerase subunit beta / RNAP subunit beta / RNA polymerase subunit beta / Transcriptase subunit beta


Mass: 150845.906 Da / Num. of mol.: 2 / Mutation: H526Y
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (strain K12) (bacteria)
Strain: K12
Gene: rpoB, groN, nitB, rif, ron, stl, stv, tabD, b3987, JW3950
Production host: Escherichia coli (E. coli) / References: UniProt: P0A8V2, 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 (strain K12) (bacteria)
Strain: K12 / Gene: rpoC, tabB, b3988, JW3951 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A8T7, 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 (strain K12) (bacteria)
Strain: K12 / Gene: rpoZ, b3649, JW3624 / Production host: Escherichia coli (E. coli) / References: UniProt: P0A800, 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 (strain K12) (bacteria)
Strain: K12 / Gene: rpoD, alt, b3067, JW3039 / Production host: Escherichia coli (E. coli) / References: UniProt: P00579

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Non-polymers , 2 types, 6 molecules

#6: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / 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 / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.21 Å3/Da / Density % sol: 61.66 %
Crystal growTemperature: 300 K / Method: vapor diffusion, hanging drop
Details: 0.1 M HEPES-HCl (pH 6.7), 0.2 M Ca Acetate, 30% PEG400, 10 mM DTT

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: CHESS / Beamline: A1 / Wavelength: 0.9769 Å
DetectorType: ADSC QUANTUM 270 / Detector: CCD / Date: Mar 21, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9769 Å / Relative weight: 1
ReflectionResolution: 3.6→30 Å / Num. obs: 134049 / % possible obs: 97.3 % / Redundancy: 6.2 % / Net I/σ(I): 12
Reflection shellResolution: 3.6→3.66 Å / CC1/2: 0.665

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementResolution: 3.6→29.901 Å / SU ML: 0.66 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 38.44 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.3049 1932 1.51 %
Rwork0.2462 --
obs0.2471 128333 93.72 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.6→29.901 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms55693 0 6 0 55699
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.02256507
X-RAY DIFFRACTIONf_angle_d2.15276257
X-RAY DIFFRACTIONf_dihedral_angle_d16.94334981
X-RAY DIFFRACTIONf_chiral_restr0.1078682
X-RAY DIFFRACTIONf_plane_restr0.0169999
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.6-3.68990.4011210.36267884X-RAY DIFFRACTION83
3.6899-3.78950.45431300.36498543X-RAY DIFFRACTION90
3.7895-3.90070.44261300.3638615X-RAY DIFFRACTION90
3.9007-4.02630.49921260.36938687X-RAY DIFFRACTION91
4.0263-4.16990.41591330.33848690X-RAY DIFFRACTION92
4.1699-4.33640.45561400.31898877X-RAY DIFFRACTION92
4.3364-4.53310.3811340.29358890X-RAY DIFFRACTION93
4.5331-4.77120.31851380.26429071X-RAY DIFFRACTION94
4.7712-5.06880.30551410.2529123X-RAY DIFFRACTION95
5.0688-5.45790.30441450.24449350X-RAY DIFFRACTION97
5.4579-6.00320.32031450.259430X-RAY DIFFRACTION98
6.0032-6.86270.29621480.24649600X-RAY DIFFRACTION99
6.8627-8.61190.23781480.21329678X-RAY DIFFRACTION99
8.6119-29.90210.23541530.18349963X-RAY DIFFRACTION99
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)
11.3084-0.86820.07361.7749-1.10860.9931-0.01990.50230.0684-0.80610.11570.2232-0.34460.1225-0.00011.4144-0.17250.05231.5822-0.08381.0737-97.936429.1365-39.5322
21.0829-0.90050.41662.03490.25670.9467-0.03830.4060.2301-0.716-0.0232-0.0621-0.0761-0.0865-01.7878-0.17110.11891.70150.07831.2569-94.237427.2836-38.6905
3-0.38750.0918-0.6410.16240.7849-0.244-0.6635-0.1912-0.7121-1.02150.21250.9752-0.02520.6812-0.00012.3553-0.1719-0.02822.52820.32042.1069-65.746359.9465-23.2648
42.09750.8514-0.43721.8644-0.61290.1568-0.2640.93620.35051.68570.27911.40850.47890.86490.07151.46630.48030.01921.8529-0.25870.9538-73.872211.633-30.0785
51.456-0.0149-0.17930.5787-0.31410.00350.87240.09940.1931-1.062-0.12160.46480.9211.17370.00332.68920.69350.02312.3432-0.60431.9859-65.2139-23.2834-36.5276
62.902-0.10870.4520.59070.07910.99340.05830.23350.1161-0.3838-0.3715-1.17680.72910.7421-0.06191.86980.39920.35882.0685-0.24151.3435-74.96823.2305-34.2399
70.8021-0.6538-0.08061.54180.84371.1383-0.0122-0.1490.0219-0.3571-0.23280.3704-0.5813-0.61040.00020.97270.1038-0.11251.2993-0.1941.0609-130.141943.00589.0095
8-0.5201-0.23650.21372.3526-0.1142.04040.09220.1681-0.21071.31460.04130.52770.33990.3862-0.00012.04840.1790.47951.7884-0.04491.545-141.36778.413349.5814
91.2156-0.2962-0.68231.7187-1.5031.5139-0.0171-0.2255-0.25510.5536-0.04270.1586-0.5927-0.05880.00011.3373-0.03740.10982.0286-0.08951.4573-135.022928.339936.5879
100.1741-0.32330.37891.29170.15171.0623-0.0089-0.01560.07220.0154-0.0460.04830.2579-0.16020.00010.6643-0.047-0.05331.1169-0.08330.9869-126.600526.49622.0402
110.97010.20830.34370.3799-0.28830.468-0.09210.28040.2042-0.18070.20830.12630.060.0765-00.9198-0.0149-0.01631.2096-0.05861.1169-111.051138.1378-17.3422
120.1602-0.1933-0.2724-0.629-0.46621.59720.20320.19310.01280.0354-0.0774-0.1-0.03860.056800.85530.01090.0051.1262-0.13651.1066-83.306525.82077.7089
130.5717-0.5134-0.43361.93130.75351.4453-0.07990.0561-0.05550.3249-0.07930.1888-0.22670.0634-0.00010.7007-0.04030.10310.9508-0.03021.0431-87.574238.893244.1843
140.5373-0.06160.150.0907-0.21820.8220.16590.0682-0.2584-0.0227-0.1321-0.03270.37690.069901.1167-0.0150.02850.9439-0.16611.1105-88.5724-1.110911.1115
150.3339-0.34720.09340.2167-0.01530.29120.84021.4186-1.89830.18210.2762-1.52240.15880.79320.00181.68310.1110.14332.2221-0.16862.664-59.37313.46553.3855
160.116-0.0051-0.08660.06880.04880.21430.1113-0.7286-1.15830.94270.25481.1227-2.22820.67020.01822.3437-0.1770.01842.2168-0.31772.7314-40.929124.776417.217
170.3969-0.10450.44790.4596-0.69360.69850.77-0.44590.1778-0.4705-1.0655-0.0252-0.2848-1.19280.00111.3784-0.07620.41331.4848-0.30311.5752-108.766758.825564.106
181.631-0.8638-0.23641.00110.47190.21-0.23550.62510.0599-0.201-0.3307-0.0170.9327-0.2982-0.00082.905-0.21110.55371.7794-0.04692.1278-88.380986.179668.0888
19-0.11690.30040.04620.6107-0.31610.07260.3333-0.2434-0.40970.3039-0.4029-1.809-1.76910.55490.00023.0516-0.1899-0.69162.1960.18493.0889-74.585560.303583.9583
20-0.4238-0.2697-1.25171.5877-0.84161.31780.12960.18480.18790.3158-0.05930.4351-0.6413-0.1195-0.00011.2385-0.03630.19531.1986-0.14691.4513-101.948963.623846.4886
210.7042-0.73430.48960.49910.09581.55940.60030.6024-1.47320.2402-0.4082-0.4643-0.33130.1752-0.00041.1553-0.01980.0811.3407-0.25341.3778-70.687648.44848.5627
220.64670.44740.04380.3573-0.45780.643-0.2537-1.0310.82890.1916-0.291.4106-0.19830.1591-0.00011.5823-0.11540.19061.8903-0.07242.0444-55.58164.25331.2375
23-0.18630.4634-0.26430.268-1.64740.15610.09950.2373-0.4393-0.2772-0.0881-0.5311-0.39060.886-0.0051.8295-0.22460.96882.3291-0.52873.221917.6079-41.917733.4165
240.381-0.18380.88321.5679-1.20812.89481.03570.09761.2215-2.80770.4975-1.36460.7363-0.62510.33621.99070.10450.94112.1829-0.45222.69386.1135-51.960830.304
250.86710.55170.15335.8646-4.17673.2555-0.1326-0.4249-1.00771.7748-1.7836-1.4221-0.5062-0.2695-1.30181.9905-0.42941.48881.9812-0.80092.958717.9971-21.909222.1932
260.20240.1657-0.18970.25530.1380.4860.56930.03410.470.03230.12971.64590.14480.87780.00072.3361-0.28410.45032.2106-1.00262.9094-4.4986-24.714210.8411
270.3139-0.08930.48160.31490.051.0163-1.2621-0.5615-1.4486-0.1673-0.34040.95-0.29790.9257-0.07451.4929-0.38690.5372.08510.06692.0723.4883-16.109218.6265
280.3005-0.03540.17110.076-0.18240.1137-1.3175-0.4303-1.21360.4828-1.0124-1.6413-0.7871.67590.0073.2763-0.82070.16722.370.40982.4673.906214.169611.2404
290.44660.38130.82510.20090.41240.6765-0.2481.05090.8211-0.2294-0.09740.15590.00491.0050.00032.9691-0.43710.68672.61640.35932.4845-3.52312.47013.1801
300.05250.06750.08860.1010.19250.180.18010.1990.3695-0.08771.1389-0.4236-0.7548-1.2236-0.0023.8687-1.23050.77743.09190.05612.5755-4.469422.61413.0402
31-0.029-0.0126-0.13760.06840.06070.0127-0.9032-1.4986-1.09790.5502-0.34590.4010.3219-2.28880.00182.4362-0.53640.44933.11130.16622.33697.0284.971613.0705
320.63790.23561.09540.05780.28511.61471.17840.10760.665-0.1557-0.204-0.24220.2111.06150.61632.2177-0.55760.93672.1108-0.27712.5378-6.5701-25.423218.7346
330.25890.22860.27940.15050.26450.3273-0.48010.39750.86530.4280.50480.23780.7078-0.16890.00012.6214-0.46071.10271.9933-0.33562.5059-4.9218-14.663611.1153
340.0552-0.01840.0386-0.1361-0.06030.03110.0260.118-0.06770.0819-0.0282-0.43391.86630.97430.01142.4956-0.13491.09372.40320.26182.44099.7567-18.28238.0335
351.85841.0031-0.47631.2049-0.70750.3817-0.0999-0.4123-0.6080.479-0.2268-1.09860.14940.0972-0.00022.1288-0.05930.14631.8282-0.15061.7209-13.1839-56.595181.2642
363.03-0.3039-0.76152.59870.43082.6686-0.38940.23190.1239-0.36070.35170.21440.2439-0.42350.00011.7595-0.0579-0.02451.61450.11591.3373-47.4068-27.999103.9381
370.88-0.8082-1.040.24690.47360.3774-0.2446-0.81450.0757-0.61580.3506-0.8375-0.14230.4091-0.00012.0319-0.14650.04291.5946-0.00511.6187-29.1068-43.380691.1935
380.24930.3753-0.63633.1884-1.4168-0.4332-0.08420.03150.03270.5440.1118-0.02390.0550.12150.00041.787-0.08460.10161.5977-0.27861.701-12.0048-33.432476.7953
39-0.3347-0.2494-0.15331.0176-0.6591.3395-0.14290.2578-0.022-0.37930.2516-1.02120.1180.4366-0.00011.2551-0.0250.22941.6866-0.47212.2781.0144-48.267554.0613
401.0351-0.8018-0.02272.51160.36641.0106-0.2421-0.3247-0.2684-0.38130.2702-0.8685-0.1765-0.3631-0.00091.8854-0.09230.34121.693-0.30111.9948-9.7561-69.716944.0521
41-0.8604-0.1043-0.97280.8913-1.7737-0.0740.10450.02340.37340.55380.0361-0.8236-0.3270.7335-0.00631.78020.0653-0.00351.9773-0.85732.27986.8315-62.465962.4734
421.1637-0.76790.3674-0.2899-0.21670.0387-0.1853-0.11990.0063-0.05450.3099-0.2849-0.23220.11120.00011.4122-0.17910.34691.5778-0.31581.70893.7967-27.350550.5312
430.5943-0.3265-1.11140.7924-0.2570.2213-0.04720.53050.2624-0.99810.43880.0918-0.2226-0.2011-0.00021.6756-0.07820.25531.2704-0.06771.1752-47.0407-42.27734.7359
442.015-0.3901-1.33851.9470.15172.6108-0.14750.2525-0.2434-0.00930.0550.2485-0.1157-0.15210.00011.1883-0.06640.17890.98760.00891.0405-66.3136-54.394557.4018
452.23210.861-0.56840.70130.14830.665-0.0680.10690.0278-0.25950.2882-0.06170.23920.1472-0.00031.45790.00070.40341.2207-0.07411.3101-32.6249-44.504338.1583
460.23931.01230.39211.76970.27890.2255-0.12810.24540.0931-0.34330.2568-0.2004-0.08160.0752-01.6335-0.19920.62551.2774-0.07761.4461-18.951-12.637330.321
470.33830.30981.74020.2664-0.5356-0.6123-0.1083-0.27870.33880.22770.20820.0964-0.5952-0.5068-0.00022.0538-0.03040.53491.6682-0.36621.7042-23.0278-4.527358.1632
481.1861-0.858-1.01282.21170.75443.1274-0.21510.03290.6754-0.14040.0191-0.3035-0.1976-0.29080.00021.42020.05040.29591.0825-0.0651.4899-54.6887-5.961952.4617
49-0.08390.3041-0.16890.89280.1325-0.24450.18180.5410.47990.1622-0.1140.6826-0.1929-0.041401.62370.05410.07381.15090.17781.3545-57.6732-30.243742.879
500.0537-0.0023-0.02070.01260.01640.01340.09740.135-0.0465-0.50970.57430.3348-0.0524-0.26890.00023.3202-0.080.60681.90530.1552.3898-30.4972-21.750419.0714
510.0368-0.11130.10230.0429-0.11850.154-1.41361.72370.946-1.14650.4837-0.94451.2139-0.0336-0.00153.49210.79340.41513.2547-0.26913.0212-42.6933-24.893417.8771
52-0.0136-0.01060.0324-0.0021-0.04810.08470.31521.1828-0.0567-0.75991.57761.31411.0936-1.5408-0.00154.2546-0.06030.55823.69910.57912.3374-34.4699-32.4537.9831
530.0140.0089-0.01460.0026-0.0116-0.0219-0.43850.2678-0.2354-0.70810.02680.6105-0.35950.40380.00064.1964-1.3659-0.27954.19240.81472.8228-38.1818-24.661911.8562
54-0.0065-0.08670.02810.0803-0.0480.03391.4697-0.4985-0.6134-0.4170.75050.39360.6827-0.1459-0.00064.281-0.4331-0.81872.8315-0.39953.3988-54.8395-32.8173.8875
550.4958-0.270.29550.1945-0.24640.10120.6458-0.74280.33072.0949-0.74780.70820.0760.1090.00072.36210.1020.45051.66640.07561.6602-72.2331-73.109783.9145
561.79761.37640.88311.6175-0.21190.87120.07950.47150.7055-0.2309-0.0026-0.5323-0.3060.10580.00022.86120.01080.33061.7192-0.01372.2934-87.6275-95.331266.8148
570.2074-0.0171-0.1017-0.024-0.0230.0181.06661.0489-1.63040.4686-0.81760.96820.509-1.2604-0.00133.2766-0.3303-0.99832.98540.03444.2283-113.7392-71.504760.7016
580.52930.48640.16111.540.65550.7728-0.13360.3223-0.55390.2355-0.09620.15840.4633-0.0652-0.00022.0043-0.02570.21851.2360.0051.5911-73.6171-78.281173.6377
591.03010.1343-0.56370.54780.77521.3241-0.3195-0.4892-0.08-0.93320.4062-0.37490.24370.7839-0.00041.8310.3040.30581.46230.00231.6334-33.5574-77.368264.3469
601.77040.4482-0.5548-0.0466-0.03930.39420.37270.0340.7394-0.426-0.75840.4892-1.5808-1.12640.00152.14160.11130.18991.361-0.10951.4125-39.2122-61.130125.7164
610.8035-1.0465-0.24791.36460.0870.5204-0.67410.295-1.2235-1.68550.9403-0.16351.0169-0.09870.00112.8179-0.09960.18921.8118-0.12631.7636-41.0169-76.21579.2014
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 7 through 119 )
2X-RAY DIFFRACTION2chain 'A' and (resid 120 through 232 )
3X-RAY DIFFRACTION3chain 'A' and (resid 233 through 325 )
4X-RAY DIFFRACTION4chain 'B' and (resid 6 through 49 )
5X-RAY DIFFRACTION5chain 'B' and (resid 50 through 150 )
6X-RAY DIFFRACTION6chain 'B' and (resid 151 through 233 )
7X-RAY DIFFRACTION7chain 'C' and (resid 3 through 158 )
8X-RAY DIFFRACTION8chain 'C' and (resid 159 through 358 )
9X-RAY DIFFRACTION9chain 'C' and (resid 359 through 437 )
10X-RAY DIFFRACTION10chain 'C' and (resid 438 through 767 )
11X-RAY DIFFRACTION11chain 'C' and (resid 768 through 1210 )
12X-RAY DIFFRACTION12chain 'C' and (resid 1211 through 1342 )
13X-RAY DIFFRACTION13chain 'D' and (resid 8 through 354 )
14X-RAY DIFFRACTION14chain 'D' and (resid 355 through 1376 )
15X-RAY DIFFRACTION15chain 'E' and (resid 2 through 60 )
16X-RAY DIFFRACTION16chain 'E' and (resid 61 through 90 )
17X-RAY DIFFRACTION17chain 'F' and (resid 95 through 135 )
18X-RAY DIFFRACTION18chain 'F' and (resid 136 through 262 )
19X-RAY DIFFRACTION19chain 'F' and (resid 263 through 333 )
20X-RAY DIFFRACTION20chain 'F' and (resid 334 through 510 )
21X-RAY DIFFRACTION21chain 'F' and (resid 511 through 562 )
22X-RAY DIFFRACTION22chain 'F' and (resid 563 through 612 )
23X-RAY DIFFRACTION23chain 'G' and (resid 8 through 138 )
24X-RAY DIFFRACTION24chain 'G' and (resid 139 through 179 )
25X-RAY DIFFRACTION25chain 'G' and (resid 180 through 231 )
26X-RAY DIFFRACTION26chain 'H' and (resid 6 through 34 )
27X-RAY DIFFRACTION27chain 'H' and (resid 35 through 49 )
28X-RAY DIFFRACTION28chain 'H' and (resid 50 through 69 )
29X-RAY DIFFRACTION29chain 'H' and (resid 70 through 133 )
30X-RAY DIFFRACTION30chain 'H' and (resid 134 through 145 )
31X-RAY DIFFRACTION31chain 'H' and (resid 146 through 179 )
32X-RAY DIFFRACTION32chain 'H' and (resid 180 through 197 )
33X-RAY DIFFRACTION33chain 'H' and (resid 198 through 212 )
34X-RAY DIFFRACTION34chain 'H' and (resid 213 through 234 )
35X-RAY DIFFRACTION35chain 'I' and (resid 3 through 158 )
36X-RAY DIFFRACTION36chain 'I' and (resid 159 through 408 )
37X-RAY DIFFRACTION37chain 'I' and (resid 409 through 481 )
38X-RAY DIFFRACTION38chain 'I' and (resid 482 through 688 )
39X-RAY DIFFRACTION39chain 'I' and (resid 689 through 863 )
40X-RAY DIFFRACTION40chain 'I' and (resid 864 through 979 )
41X-RAY DIFFRACTION41chain 'I' and (resid 980 through 1084 )
42X-RAY DIFFRACTION42chain 'I' and (resid 1085 through 1271 )
43X-RAY DIFFRACTION43chain 'I' and (resid 1272 through 1342 )
44X-RAY DIFFRACTION44chain 'J' and (resid 16 through 307 )
45X-RAY DIFFRACTION45chain 'J' and (resid 308 through 405 )
46X-RAY DIFFRACTION46chain 'J' and (resid 406 through 649 )
47X-RAY DIFFRACTION47chain 'J' and (resid 650 through 854 )
48X-RAY DIFFRACTION48chain 'J' and (resid 855 through 1301 )
49X-RAY DIFFRACTION49chain 'J' and (resid 1302 through 1375 )
50X-RAY DIFFRACTION50chain 'K' and (resid 2 through 6 )
51X-RAY DIFFRACTION51chain 'K' and (resid 7 through 31 )
52X-RAY DIFFRACTION52chain 'K' and (resid 32 through 45 )
53X-RAY DIFFRACTION53chain 'K' and (resid 46 through 60 )
54X-RAY DIFFRACTION54chain 'K' and (resid 61 through 80 )
55X-RAY DIFFRACTION55chain 'L' and (resid 94 through 135 )
56X-RAY DIFFRACTION56chain 'L' and (resid 136 through 292 )
57X-RAY DIFFRACTION57chain 'L' and (resid 293 through 333 )
58X-RAY DIFFRACTION58chain 'L' and (resid 334 through 446 )
59X-RAY DIFFRACTION59chain 'L' and (resid 447 through 510 )
60X-RAY DIFFRACTION60chain 'L' and (resid 511 through 562 )
61X-RAY DIFFRACTION61chain 'L' and (resid 563 through 613 )

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