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- PDB-5ual: Escherichia coli RNA polymerase and Rifampin complex, RpoB S531L ... -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5ual
TitleEscherichia coli RNA polymerase and Rifampin complex, RpoB S531L mutant
Components
  • (DNA-directed RNA polymerase subunit ...) x 4
  • RNA polymerase sigma factor RpoD
Keywordstransferase/transferase inhibitor / inhibitor / antibiotic / tuberculosis / rifampin / rifamycin / RNA polymerase / RpoB S531L / transferase-transferase inhibitor complex
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
RIFAMPICIN / 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: 3.887 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)920,99919
Polymers919,86612
Non-polymers1,1337
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)460,91110
Polymers459,9336
Non-polymers9784
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area38480 Å2
ΔGint-193 kcal/mol
Surface area154620 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)460,0889
Polymers459,9336
Non-polymers1553
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area37470 Å2
ΔGint-183 kcal/mol
Surface area153610 Å2
MethodPISA
Unit cell
Length a, b, c (Å)187.372, 205.950, 309.692
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: 150846.953 Da / Num. of mol.: 2 / Mutation: S531L
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 , 3 types, 7 molecules

#6: Chemical ChemComp-RFP / RIFAMPICIN


Mass: 822.940 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C43H58N4O12
#7: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#8: 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: 3.25 Å3/Da / Density % sol: 62.13 %
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: 3.8→50 Å / Num. obs: 92344 / % possible obs: 86.9 % / Redundancy: 4.4 % / Net I/σ(I): 9.1
Reflection shellResolution: 3.8→3.87 Å / CC1/2: 0.604

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementResolution: 3.887→29.941 Å / SU ML: 0.56 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 34.53
RfactorNum. reflection% reflection
Rfree0.2861 1979 2.16 %
Rwork0.2297 --
obs0.231 91437 82.87 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 3.887→29.941 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms54833 0 65 0 54898
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00655695
X-RAY DIFFRACTIONf_angle_d1.00175174
X-RAY DIFFRACTIONf_dihedral_angle_d16.54434459
X-RAY DIFFRACTIONf_chiral_restr0.0548565
X-RAY DIFFRACTIONf_plane_restr0.0069846
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.8872-3.98420.3987720.31233231X-RAY DIFFRACTION42
3.9842-4.09160.37051260.33665809X-RAY DIFFRACTION76
4.0916-4.21170.33871340.31776119X-RAY DIFFRACTION80
4.2117-4.34730.34651360.31246162X-RAY DIFFRACTION81
4.3473-4.50220.36331390.29346293X-RAY DIFFRACTION82
4.5022-4.68180.33841460.27866544X-RAY DIFFRACTION85
4.6818-4.8940.34341460.25366667X-RAY DIFFRACTION87
4.894-5.15080.33171530.25456853X-RAY DIFFRACTION89
5.1508-5.47170.29971530.24736934X-RAY DIFFRACTION90
5.4717-5.89120.29741550.2446966X-RAY DIFFRACTION91
5.8912-6.47860.32731550.2447011X-RAY DIFFRACTION90
6.4786-7.40370.33581550.23196958X-RAY DIFFRACTION90
7.4037-9.28150.24291540.19596992X-RAY DIFFRACTION89
9.2815-29.94150.22391550.17976919X-RAY DIFFRACTION86
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)
10.85530.59050.0711.5810.16772.16460.2715-0.6019-0.01540.6138-0.11430.32230.2559-0.3153-0.00011.83650.0901-0.00211.84740.05111.605-100.9806-33.506839.1023
20.61350.2679-0.49910.1159-0.11390.2421-0.2524-0.5512-0.401-1.10610.7978-1.4828-0.53370.726-0.00032.08450.20170.07791.8090.17381.7338-93.8398-35.566329.1581
30.2267-0.06360.3379-0.0688-0.2860.7769-0.10.1072-0.19671.3090.4264-0.020.09-0.5496-0.00022.6529-0.27650.04592.0506-0.0631.6917-88.1259-13.074545.9771
40.8579-0.3025-0.15780.8995-0.85280.7366-0.48990.1864-0.7662-1.4021-0.05060.4932-1.01710.317302.0012-0.3946-0.01821.96810.0741.5415-74.7736-13.059130.0756
50.6813-0.2059-0.25870.0630.060.05090.50410.1018-0.61931.1935-0.3464-0.5139-1.6834-0.09910.00053.3565-0.1515-0.05282.4756-0.29532.0547-73.80721.471940.3777
61.1241-0.3587-0.39090.11850.12950.1384-0.35712.4776-1.9606-0.6458-0.31990.01150.2478-1.3556-0.05043.5274-0.8658-0.75742.45440.01031.7337-70.679927.375329.981
70.9012-0.38090.17560.44820.24640.3314-0.2888-0.83670.4055-0.3834-0.499-0.6387-1.76492.2431-0.03494.2402-0.9801-0.37582.6294-0.45061.8887-62.502817.17842.8133
80.2458-0.2017-0.18060.25660.20030.1649-1.0491-2.57360.6192-0.2525-0.51551.46180.0648-0.4252-0.03422.2322-0.1418-0.05162.4179-0.6363.4771-57.749817.997937.0434
90.19850.09890.14650.06560.0210.2475-0.72610.3071-0.25581.22880.0770.07830.22581.72170.00313.0534-0.75710.17862.0337-0.42081.9315-61.203926.748827.9225
100.1664-0.2259-0.23340.24730.24440.2203-1.9457-0.82130.91790.74230.908-0.15821.48440.008-0.00144.8907-0.4958-0.44133.01440.18912.0726-64.139527.885140.0756
110.40070.2331-0.50560.3245-0.53740.8696-0.41010.88170.1967-0.3212-0.46670.9942-1.40731.237102.3148-0.3835-0.41431.9549-0.01961.7363-77.20075.979835.535
121.532-1.29531.10691.1632-1.17371.00880.26650.0120.16450.9282-0.9311-1.1324-0.18380.652-0.00132.2022-0.5385-0.35622.2971-0.21411.8253-74.0372-11.238134.3489
130.1098-0.0053-0.519-0.09250.09632.57510.41940.16610.04780.1685-0.3332-0.16010.9556-1.4133-0.00021.4894-0.19220.16151.8628-0.2882.1438-133.7988-44.1817-7.9421
140.68520.42720.282.0188-0.07150.63630.0721.03270.2948-1.17860.44390.74790.4843-0.47-0.00231.7566-0.0288-0.24362.70450.34021.4584-136.747-12.2177-39.4564
151.48510.4736-0.83860.2490.03310.3599-0.75232.34010.2797-0.49610.66751.7129-0.4597-1.48550.00022.9242-0.05240.10765.471.1894.0647-150.48991.7989-53.6148
162.01470.289-0.23941.0698-0.72882.1752-0.12530.3831-0.0208-0.12660.12590.2446-0.082-0.630101.0439-0.00670.07171.6165-0.11991.4216-129.8106-26.3466-7.6931
171.42-0.4586-0.33791.5761-0.12930.9621-0.0646-0.1741-0.4030.40820.05460.28310.1514-0.009601.3191-0.01680.04431.5195-0.01241.3755-111.8186-38.978516.9879
180.31930.39820.71230.8959-0.21390.79720.1913-0.0571-0.06590.1825-0.1446-0.3951-0.00530.20310.00011.1517-0.0379-0.16081.4908-0.08491.3198-84.156-26.4567-8.2555
192.2870.77541.26964.32810.3232.5696-0.20090.06050.2381-0.6343-0.15070.15090.48810.291901.16710.0346-0.15831.3212-0.09731.5335-87.7018-39.7381-47.152
202.0691-1.2231-0.87780.8087-0.02952.7761-0.24380.30150.3909-0.07220.2271-0.0984-0.18990.66110.00021.0764-0.1387-0.05771.05490.06991.2876-86.324-30.129-10.618
210.8242-0.1265-0.69690.61780.14590.32210.0893-0.02330.39950.1022-0.031-0.14-0.5043-0.033801.5158-0.0629-0.15861.3474-0.11081.5027-91.13842.90980.501
223.80670.28530.63662.1411-2.01652.8560.04040.59550.39480.0248-0.150.3958-0.2753-0.070601.40010.0566-0.2561.25640.00241.4762-88.70520.9129-35.5766
230.2539-0.55580.16361.1335-0.32050.0797-0.6802-0.90380.43731.75411.9743-1.6136-0.22622.5416-0.04381.8003-0.10660.26022.3513-0.16972.6691-65.8353-5.7865-4.1539
240.3835-0.1039-0.21990.07430.10210.1544-0.109-1.6735-0.04070.02080.5358-1.89460.1470.10110.00051.839-0.0457-0.32742.27730.26222.7248-58.6941-16.4076-2.7661
250.44730.4396-0.35390.3837-0.2980.17340.0513-1.08910.8026-0.97470.44960.6410.68130.4625-0.00192.76070.22760.1112.4759-0.13382.4047-41.9567-24.7022-17.1906
260.8703-0.1746-0.10080.1864-0.09350.71320.29160.37470.389-1.5304-0.5741-0.32460.3904-0.9940.00022.54540.3143-0.62161.7449-0.2112.4009-109.5787-58.2613-64.4413
273.1172-0.4031-1.24430.4575-0.260.47620.5344-0.6230.90990.6553-0.5005-0.8285-0.21640.63140.00013.4979-0.2039-0.73832.39210.11932.8555-86.6912-79.7559-69.8228
280.51310.33010.58510.55420.52090.5247-0.1606-1.06330.9062-1.0576-1.0587-2.215-0.44391.99430.00023.5660.41991.04562.91030.42044.4558-70.7753-60.5696-88.7728
290.365-0.34640.65790.4746-0.80431.28390.1027-0.1001-0.0055-0.3542-0.045-0.06620.6991-0.0892-01.6876-0.0733-0.131.7231-0.09782.1062-90.7398-60.52-28.2489
300.2650.2497-0.59380.1508-0.51650.63951.0675-1.1043-1.30620.13570.7186-1.3132.02330.97290.0282.19940.0968-0.42722.7565-0.64143.041217.870220.3895-22.1256
311.5988-1.4604-0.71021.63980.5740.2981-0.0263-0.1536-0.89050.4966-0.1504-0.9123-0.06680.70440.00012.1741-0.5034-0.27172.5277-0.31372.637415.309952.8007-36.4379
32-0.03660.1286-0.24490.9802-1.30240.96290.9441-0.5478-0.63520.9532-1.13050.3166-0.02530.30690.00082.2811-0.2121-0.35932.5796-0.53212.97389.300534.8007-26.808
33-0.00540.0642-0.00070.3507-0.48960.5179-0.14410.3843-0.3214-0.7813-0.0067-2.07490.62051.42340.00111.9678-0.0621-0.38082.3101-0.35112.964914.675429.0063-19.3328
340.81471.610.1972.21280.50352.90450.0905-0.67660.00931.7252-0.434-0.32260.10931.2775-0.00022.09780.1497-0.43112.14250.22352.4016-1.244211.212-12.0059
350.00880.33470.07991.52450.73490.1481-0.4372-0.13620.07230.8640.10930.4316-0.81210.06270.00012.75930.5406-0.41022.54870.34883.1342-2.4939-10.078-5.4756
360.39780.09250.1580.3664-0.13120.14191.12270.5515-1.2909-0.1763-0.12951.94290.80192.57820.02352.72770.2591-0.84982.4477-0.18342.8129-0.863421.2054-11.0642
370.8650.33960.52420.30090.60281.3972-0.14880.30810.2072-0.60760.1292-0.0751-0.52650.1156-02.6014-0.0909-0.0262.544-0.21662.1909-23.565839.2533-86.5279
381.6585-0.1489-0.04410.5017-0.05260.10410.00960.14720.124-0.24940.1767-0.338-0.37520.2992-02.0105-0.1052-0.08662.1364-0.34611.8663-7.875347.4108-47.9482
393.6122-0.8451.5131.7947-0.29974.49140.0207-0.09040.5070.0138-0.13470.68910.2173-0.12980.00011.90920.0488-0.22231.33940.09051.5937-67.664454.3818-57.2908
402.1705-0.1611-0.70430.87051.17171.48250.0299-0.4559-0.17640.05830.4820.02840.0771-0.6068-0.00051.9351-0.2584-0.20921.393-0.00221.4504-36.858541.8084-45.7897
411.6472-1.0467-0.71462.8580.13270.7008-0.1752-0.3723-0.4687-0.04870.3135-0.42640.14550.3058-0.00011.8619-0.0014-0.43341.6645-0.11751.8928-19.790713.9492-35.9469
421.95530.2591-0.2058-0.64180.1921.29680.11420.3838-0.9929-0.29820.0925-0.20290.4113-0.1185-0.00012.0482-0.0759-0.27641.6622-0.1672.1033-47.422610.2784-50.3792
43-0.01080.10110.10970.2190.23860.1681-1.5105-3.0889-1.79571.67581.13322.9908-0.273-1.48970.00053.69340.1507-0.20143.72730.10643.2811-40.079726.457-13.7719
440.09790.138-0.08480.1196-0.06480.03170.01471.7292-0.45161.21770.8154-0.2897-0.7604-0.1220.00395.64220.38280.48393.15360.02593.9709-55.635532.6947-3.852
450.4961-0.4032-0.12220.3772-0.16630.30440.30770.57780.4643-1.2702-0.8268-0.2266-0.22380.330202.87340.0444-0.62562.23270.00281.9958-73.360773.0702-83.912
461.0086-0.3043-0.71310.2689-0.280.7096-0.1034-1.88870.43991.0429-0.3177-0.87691.0638-0.8004-0.00043.612-0.0817-0.57962.4663-0.18912.7104-88.629995.643-67.1379
470.08890.1493-0.0940.1532-0.05690.00621.24280.1905-0.47160.2985-0.98340.6798-1.11540.28880.00063.8848-0.01120.90132.96520.09343.9966-111.796775.7623-59.6288
481.1763-0.26372.07091.07770.45272.2054-0.05940.04540.4552-0.44870.12640.1757-0.2880.0368-0.00012.3888-0.2272-0.00461.84210.14582.0688-51.143173.454-60.9574
490.87940.7979-0.99810.7364-0.81520.9367-0.4559-0.8201-0.10581.5940.64930.394-2.3454-0.29230.01042.43760.1635-0.30222.4618-0.35782.2619-41.791276.366-9.2698
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 8 through 150 )
2X-RAY DIFFRACTION2chain 'A' and (resid 151 through 186 )
3X-RAY DIFFRACTION3chain 'A' and (resid 187 through 234 )
4X-RAY DIFFRACTION4chain 'B' and (resid 6 through 48 )
5X-RAY DIFFRACTION5chain 'B' and (resid 49 through 68 )
6X-RAY DIFFRACTION6chain 'B' and (resid 69 through 86 )
7X-RAY DIFFRACTION7chain 'B' and (resid 87 through 106 )
8X-RAY DIFFRACTION8chain 'B' and (resid 107 through 126 )
9X-RAY DIFFRACTION9chain 'B' and (resid 127 through 136 )
10X-RAY DIFFRACTION10chain 'B' and (resid 137 through 146 )
11X-RAY DIFFRACTION11chain 'B' and (resid 147 through 190 )
12X-RAY DIFFRACTION12chain 'B' and (resid 191 through 232 )
13X-RAY DIFFRACTION13chain 'C' and (resid 1 through 142 )
14X-RAY DIFFRACTION14chain 'C' and (resid 143 through 254 )
15X-RAY DIFFRACTION15chain 'C' and (resid 255 through 345 )
16X-RAY DIFFRACTION16chain 'C' and (resid 346 through 804 )
17X-RAY DIFFRACTION17chain 'C' and (resid 805 through 1212 )
18X-RAY DIFFRACTION18chain 'C' and (resid 1213 through 1342 )
19X-RAY DIFFRACTION19chain 'D' and (resid 8 through 307 )
20X-RAY DIFFRACTION20chain 'D' and (resid 308 through 393 )
21X-RAY DIFFRACTION21chain 'D' and (resid 394 through 914 )
22X-RAY DIFFRACTION22chain 'D' and (resid 915 through 1376 )
23X-RAY DIFFRACTION23chain 'E' and (resid 2 through 16 )
24X-RAY DIFFRACTION24chain 'E' and (resid 17 through 60 )
25X-RAY DIFFRACTION25chain 'E' and (resid 61 through 90 )
26X-RAY DIFFRACTION26chain 'F' and (resid 94 through 135 )
27X-RAY DIFFRACTION27chain 'F' and (resid 136 through 291 )
28X-RAY DIFFRACTION28chain 'F' and (resid 292 through 354 )
29X-RAY DIFFRACTION29chain 'F' and (resid 355 through 612 )
30X-RAY DIFFRACTION30chain 'G' and (resid 8 through 49 )
31X-RAY DIFFRACTION31chain 'G' and (resid 50 through 150 )
32X-RAY DIFFRACTION32chain 'G' and (resid 151 through 200 )
33X-RAY DIFFRACTION33chain 'G' and (resid 201 through 231 )
34X-RAY DIFFRACTION34chain 'H' and (resid 6 through 69 )
35X-RAY DIFFRACTION35chain 'H' and (resid 70 through 186 )
36X-RAY DIFFRACTION36chain 'H' and (resid 187 through 232 )
37X-RAY DIFFRACTION37chain 'I' and (resid 3 through 787 )
38X-RAY DIFFRACTION38chain 'I' and (resid 788 through 1342 )
39X-RAY DIFFRACTION39chain 'J' and (resid 16 through 307 )
40X-RAY DIFFRACTION40chain 'J' and (resid 308 through 376 )
41X-RAY DIFFRACTION41chain 'J' and (resid 377 through 703 )
42X-RAY DIFFRACTION42chain 'J' and (resid 704 through 1375 )
43X-RAY DIFFRACTION43chain 'K' and (resid 2 through 60 )
44X-RAY DIFFRACTION44chain 'K' and (resid 61 through 80 )
45X-RAY DIFFRACTION45chain 'L' and (resid 94 through 135 )
46X-RAY DIFFRACTION46chain 'L' and (resid 136 through 291 )
47X-RAY DIFFRACTION47chain 'L' and (resid 292 through 354 )
48X-RAY DIFFRACTION48chain 'L' and (resid 355 through 562 )
49X-RAY DIFFRACTION49chain 'L' and (resid 563 through 613 )

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