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- PDB-5uac: Escherichia coli RNA polymerase and Rifampin complex, wild-type -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5uac
TitleEscherichia coli RNA polymerase and Rifampin complex, wild-type
Components
  • (DNA-directed RNA polymerase subunit ...) x 4
  • RNA polymerase sigma factor RpoD
Keywordstransferase/transferase inhibitor / inhibitor / antibiotic / tuberculosis / rifampin / rifamycin / RNA polymerase / 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 / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / sigma factor activity / bacterial-type flagellum assembly / bacterial-type flagellum-dependent cell motility / nitrate assimilation ...sigma factor antagonist complex / RNA polymerase complex / submerged biofilm formation / cellular response to cell envelope stress / cytosolic DNA-directed RNA polymerase complex / regulation of DNA-templated transcription initiation / sigma factor activity / bacterial-type flagellum assembly / bacterial-type flagellum-dependent cell motility / nitrate assimilation / transcription elongation factor complex / regulation of DNA-templated transcription elongation / transcription antitermination / DNA-templated transcription initiation / cell motility / ribonucleoside binding / DNA-directed 5'-3' RNA polymerase activity / DNA-directed RNA polymerase / 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 subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / DNA-directed RNA polymerase, insert domain ...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 subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / DNA-directed RNA polymerase, insert domain / RNA polymerase, RBP11-like subunit / Sigma-70 factors family signature 1. / RNA Polymerase Alpha Subunit; Chain A, domain 2 / 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 / 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 / Beta Complex / RNA polymerase Rpb6 / Winged helix-like DNA-binding domain superfamily/Winged helix DNA-binding domain / RNA polymerase, subunit omega/Rpo6/RPB6 / RNA polymerase Rpb6 / RNA polymerase Rpb1, domain 3 superfamily / RNA polymerase Rpb1, clamp domain superfamily / RPB6/omega subunit-like superfamily / DNA-directed RNA polymerase, subunit beta-prime / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / RNA polymerase, alpha subunit / RNA polymerase Rpb1, domain 4 / RNA polymerase Rpb1, domain 2 / 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 / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 5 / 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 / 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 / Arc Repressor Mutant, subunit A / Winged helix-like DNA-binding domain superfamily / Alpha-Beta Complex / 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 / MOLECULAR REPLACEMENT / Resolution: 3.8 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 18, 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 1.4Oct 4, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
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)920,94719
Polymers919,81412
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)460,88510
Polymers459,9076
Non-polymers9784
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area37810 Å2
ΔGint-193 kcal/mol
Surface area155030 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)460,0629
Polymers459,9076
Non-polymers1553
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area36800 Å2
ΔGint-188 kcal/mol
Surface area153950 Å2
MethodPISA
Unit cell
Length a, b, c (Å)188.958, 204.430, 313.619
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: 150820.875 Da / Num. of mol.: 2
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 / Comment: antibiotic*YM
#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: 3.29 Å3/Da / Density % sol: 62.64 %
Crystal growTemperature: 298 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: 0.6299 Å
DetectorType: ADSC QUANTUM 210 / Detector: CCD / Date: Feb 19, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.6299 Å / Relative weight: 1
ReflectionResolution: 3.8→30 Å / Num. obs: 119630 / % possible obs: 100 % / Redundancy: 8.2 % / Net I/σ(I): 9.8

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Processing

Software
NameVersionClassification
PHENIX(1.10.1_2155: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4YG2
Resolution: 3.8→29.982 Å / SU ML: 0.55 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 34.12 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2955 1991 1.67 %
Rwork0.2483 --
obs0.2491 119413 99.78 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.8→29.982 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms54984 0 65 0 55049
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01755850
X-RAY DIFFRACTIONf_angle_d1.56475384
X-RAY DIFFRACTIONf_dihedral_angle_d16.65334553
X-RAY DIFFRACTIONf_chiral_restr0.0788584
X-RAY DIFFRACTIONf_plane_restr0.0139878
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.8-3.89480.36191280.34618125X-RAY DIFFRACTION98
3.8948-3.99990.37221530.34648296X-RAY DIFFRACTION100
3.9999-4.11730.3721350.32488341X-RAY DIFFRACTION100
4.1173-4.24990.37491430.30628327X-RAY DIFFRACTION100
4.2499-4.40130.3371450.29698332X-RAY DIFFRACTION100
4.4013-4.5770.30591310.28418346X-RAY DIFFRACTION100
4.577-4.78450.3391440.26968336X-RAY DIFFRACTION100
4.7845-5.03560.28681520.26758354X-RAY DIFFRACTION100
5.0356-5.34940.331390.26748399X-RAY DIFFRACTION100
5.3494-5.75980.32631420.26958392X-RAY DIFFRACTION100
5.7598-6.33450.33011420.27148433X-RAY DIFFRACTION100
6.3345-7.23980.32461420.25448455X-RAY DIFFRACTION100
7.2398-9.07920.27051430.21558531X-RAY DIFFRACTION100
9.0792-29.98330.2341520.19358755X-RAY DIFFRACTION100
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.46382.3551-1.17383.5299-1.49632.40180.4441-0.7404-0.03831.032-0.2002-0.4523-0.45010.2253-0.24151.78330.0409-0.07591.6263-0.16221.3904103.00733.395839.1829
22.91382.0152-0.53394.1118-1.28211.3116-0.2472-0.58670.9286-0.4780.0640.38110.6263-0.35920.32351.7972-0.00450.05381.5318-0.28971.12795.958535.474129.3392
34.80292.02541.13333.90910.76032.18790.1234-1.38680.07022.1116-0.65350.4161.0588-0.09420.49372.35410.10980.29231.9075-0.12981.204790.102212.859745.9658
47.59813.3754-0.54957.40721.55114.0455-0.2706-0.52830.4153-0.8778-0.20660.60530.4188-0.46470.37321.409-0.1544-0.06791.42770.01941.142977.040812.884930.0125
50.4147-0.44680.36923.49241.02350.9178-0.83270.6557-0.37292.63860.23641.2312.31-0.28390.75763.4137-0.16690.86041.62070.32462.327275.5558-21.896739.9583
65.06013.17580.64288.5168-0.36041.4848-0.60982.2297-0.2393-2.55341.5657-0.2913-0.10981.3767-0.88432.8985-0.16690.6082.1420.34011.018972.5266-27.757529.7595
72.63030.8970.98086.76693.40965.93090.5585-2.2497-0.93962.4278-0.86371.18412.9208-3.25990.14272.964-0.39570.70032.44280.47191.739164.4839-17.606742.4868
83.72091.99140.77376.99263.44147.2974-0.4159-0.6768-0.33520.182-0.6806-0.27830.3337-1.3181.10182.1550.17180.32571.79320.15182.563759.619-18.268836.5542
92.06223.5557-0.36872.0015-3.56732.0257-1.2494-0.3791-3.24720.14-0.5039-0.82171.1467-2.37591.59231.9527-0.40920.38161.60110.30922.048462.8837-26.799127.6133
108.5291-1.6599-4.78769.83762.36312.9118-3.59330.2093-2.13380.62831.46540.0050.4721.01031.88983.4609-0.3120.2932.03780.66911.424865.6926-28.098639.5187
113.782-0.59390.89354.30141.90811.1807-0.09810.7339-1.04930.0223-0.57770.533-0.066-0.13750.61441.7549-0.13640.36071.7423-0.13281.154479.2857-6.232835.3385
123.171-1.20771.69875.50241.42582.6076-0.3239-1.1050.2374-0.8696-0.48180.98031.4204-0.52720.63211.4153-0.38480.30781.70280.06761.245676.223111.214134.1655
133.7567-0.0616-0.83134.2982-1.43754.63390.47510.51660.4822-0.0347-0.8235-0.9127-1.08350.88810.3121.1384-0.127-0.15461.24150.13991.4954136.545443.7612-8.0234
142.9855-0.2446-1.61122.65340.4815.5228-0.08211.2028-0.7171-1.92760.3542-1.26140.0512-0.0722-0.16441.9533-0.18630.38821.8582-0.22571.636138.196611.1347-39.239
154.52260.597-1.32212.22191.98292.209-0.21112.8733-2.2408-0.88680.9929-1.7136-0.21610.7578-0.55822.3632-0.20010.93283.0501-0.9483.1504151.4845-3.3753-53.3905
162.59130.5685-0.55612.41720.07442.5068-0.06370.29170.0056-0.3514-0.0524-0.48020.14850.56580.0980.90760.0481-0.07261.19050.10731.1569131.694225.8902-7.8325
171.82520.4111-0.04681.6920.11760.91680.0272-0.33390.52620.5076-0.0313-0.1889-0.21660.19290.00911.2034-0.02520.02541.3618-0.08441.1299114.151338.880417.0639
180.77430.08260.45971.4019-0.67132.90890.0909-0.23680.15920.0716-0.17280.1562-0.1137-0.04850.18640.9984-0.07720.10321.3224-0.01751.151486.52626.3999-8.2009
193.23110.546-1.4924.0853-0.69944.4569-0.01950.542-0.142-0.6891-0.0711-0.0426-0.1818-0.14070.12780.97350.03120.01791.13530.17261.118989.685939.7952-47.1996
200.8989-0.7079-0.25921.2604-0.63815.26930.10660.2379-0.0108-0.32080.01010.2636-0.28630.1446-0.13091.1062-0.1121-0.05781.1752-0.0331.098688.558130.1248-10.5771
211.5987-0.06440.93371.2974-0.56830.78830.146-0.0097-0.50940.0454-0.0513-0.03180.5560.0633-0.08761.22870.04030.18861.11210.02151.069893.5476-3.13410.5507
223.3828-0.0545-0.41776.33241.21564.24590.20211.0675-0.4967-1.1751-0.4314-0.37910.70810.26950.29631.22090.13980.1561.25790.01310.988391.3165-0.8116-35.6477
232.0262.31931.13652.0207-1.37226.7815-1.25180.28260.23521.5570.92842.60790.0215-1.5130.32931.38210.12140.38371.4336-0.01742.010668.30125.472-4.3739
244.2721.5661-0.59233.3604-1.75765.02050.707-0.68050.62920.24340.44541.1978-0.2582-1.1246-0.82741.35380.00190.12831.7269-0.23562.213461.146915.9751-2.7923
252.5582-0.21931.10283.1452-1.18132.59310.22880.1748-0.3437-1.2353-0.0554-0.59910.01051.02120.30112.32440.13960.31881.8856-0.0631.93343.881323.9424-17.036
266.7412-0.7721.46723.8096-1.61155.36060.50431.82510.30170.56640.0790.4667-1.52210.5598-0.57422.24820.29820.34052.14620.21011.6967111.088458.5011-65.0636
274.1574-1.838-0.58364.4865-2.99245.4252-0.4589-0.1499-0.6284-0.4628-0.4947-0.41040.1961-0.97970.9393.6728-0.04860.36962.64030.24252.434887.307578.9372-70.5052
285.93341.7111-1.72663.4773-2.71549.2543-3.125-2.20871.3138-1.5462-0.2183-0.39720.32930.33783.35263.00570.5592-0.26124.0185-0.63593.162572.138958.7825-88.9618
292.440.0028-2.9391.728-0.08284.18630.4189-0.1260.3795-0.2879-0.1558-0.3177-0.9570.306-0.24991.59470.0189-0.08181.3534-0.02561.686592.663860.4528-28.8891
302.18250.98841.70391.27490.93382.48880.04010.23430.04450.3907-0.10540.5153-0.5811-1.5721-0.10041.69760.03630.42472.21540.20352.451-15.8883-19.7958-22.13
311.0753-0.98460.9932.66261.07942.26110.0325-0.3122-0.30430.188-0.33510.6890.555-0.65330.12932.0597-0.47630.58311.5838-0.03712.5206-13.7147-51.9051-37.0471
322.2055-3.8448-0.72576.04881.73521.4138-0.27530.78970.55980.6676-0.0125-0.71370.2863-0.35540.28421.749-0.18770.46431.84410.12362.9321-7.5752-34.0916-26.9876
330.56351.37260.88372.74021.89831.36740.544-0.50820.31830.603-0.89831.31950.7064-0.2240.30071.8443-0.20910.80741.88230.21162.4919-12.8276-28.5061-19.5663
341.58562.610.64914.1801-0.56661.43610.1365-0.66090.13710.0525-0.1865-0.925-0.4119-0.53240.03471.70190.06620.53441.9613-0.32052.27873.4981-10.9686-11.8228
352.4961-0.58991.93373.8759-0.63441.1030.3323-0.74970.6826-0.23350.0799-0.3923-0.4608-0.1937-0.43142.267-0.08730.76871.9721-0.55792.69185.01579.8341-4.5333
363.2127-1.51270.71084.2888-0.08074.2550.7768-0.75521.1206-0.30140.9415-0.1547-0.7773-1.1365-1.51212.1359-0.02570.90341.9441-0.12892.17293.059-21.0408-11.1846
371.89560.1899-1.33610.8541-0.13882.27180.07630.59570.032-0.361-0.07940.20950.1650.0241-0.01231.90.0533-0.1142.05210.14061.904625.0138-37.198-86.8525
382.44210.0240.00621.1599-0.30651.05350.21070.4805-0.0312-0.14610.02370.72850.4947-0.5604-0.24281.4913-0.21270.12281.57830.00481.77179.4455-46.3324-48.4642
394.9330.1116-2.12533.8562-0.15656.863-0.14090.2203-0.2458-0.2579-0.1552-0.3145-0.32450.21450.26641.17090.0310.04431.0095-0.23271.078168.8277-53.9867-58.1778
403.0453-1.6096-1.57981.03920.5670.6059-0.52840.5266-0.5080.27030.04020.65210.2915-0.14990.3521.6033-0.38780.16831.3032-0.06341.660538.4072-41.0381-46.0958
411.6744-0.81620.48252.3195-0.35560.9132-0.256-0.15390.30560.52860.14330.763-0.2397-0.04820.09861.5582-0.10560.37881.1854-0.12411.790921.7069-12.9637-36.0251
422.84450.54340.83750.4557-0.01441.3212-0.02790.54650.9676-0.13250.03110.0733-0.45260.3080.0011.6453-0.12310.21811.28290.10431.633449.5055-9.5313-50.4781
435.6963-1.34531.27479.1435-0.47841.9519-2.5409-1.2297-1.0905-0.27622.2031-3.17220.31840.21590.5022.87490.23490.62371.9807-0.13992.764342.1814-25.7065-14.2297
442.38431.1515-1.10771.16790.60762.62231.27160.48080.78691.36731.18791.2335-1.5244-1.1312-2.43063.2488-0.01340.22092.78080.71253.49858.0902-32.7851-4.0278
453.1843-1.42921.94285.9754-1.18793.42680.68810.9049-0.1196-1.6492-1.56550.48390.51461.11190.85382.6976-0.00190.44412.3449-0.25052.08173.48-72.4677-85.1569
463.8552-3.57040.15756.10430.56343.50730.9061-1.292-0.5115-0.7723-1.1323-0.2275-0.4850.10920.31322.48930.08550.47842.98920.15032.924989.6284-94.2727-68.3586
471.9484-0.30261.53293.09894.43872.01534.2529-0.02790.89091.04180.4653-1.68521.8512-0.8993-4.45924.08470.0634-0.36093.48670.21373.4145112.4103-73.7708-61.7897
482.40910.7813-3.2840.8066-1.26075.6949-0.46590.9723-0.7332-0.46330.03840.49280.8445-1.00890.46011.9228-0.2486-0.14311.563-0.37831.963551.9572-72.71-61.9404
493.668-0.1060.54713.9593-1.06374.2038-0.45450.1613-0.0379-0.4377-0.0837-0.50660.61620.5040.40761.9877-0.33930.47841.82530.39992.393542.7699-75.6468-10.3361
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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