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- PDB-6cux: Escherichia coli RpoB S531L mutant RNA polymerase holoenzyme in c... -

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Basic information

Entry
Database: PDB / ID: 6cux
TitleEscherichia coli RpoB S531L mutant RNA polymerase holoenzyme in complex with Kanglemycin A
Components
  • (DNA-directed RNA polymerase subunit ...) x 4
  • RNA polymerase sigma factor RpoD
Keywordstranscription/antibiotic / Bacterial RNA polymerase / Kanglemycin A / transcription inhibitor / TRANSCRIPTION / transcription-transcription inhibitor complex / transcription-antibiotic 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 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 / 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 ...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 / 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 / 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 / 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 / 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 / Winged helix-like DNA-binding domain superfamily
Similarity search - Domain/homology
Kanglemycin A / 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: 4.104 Å
AuthorsMolodtsov, V. / Murakami, K.S.
Funding support United Kingdom, United States, 3items
OrganizationGrant numberCountry
Wellcome Trust102851 United Kingdom
Leverhulme TrustPLP-2014-229 United Kingdom
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM087350 United States
CitationJournal: Mol. Cell / Year: 2018
Title: Mode of Action of Kanglemycin A, an Ansamycin Natural Product that Is Active against Rifampicin-Resistant Mycobacterium tuberculosis.
Authors: Mosaei, H. / Molodtsov, V. / Kepplinger, B. / Harbottle, J. / Moon, C.W. / Jeeves, R.E. / Ceccaroni, L. / Shin, Y. / Morton-Laing, S. / Marrs, E.C.L. / Wills, C. / Clegg, W. / Yuzenkova, Y. ...Authors: Mosaei, H. / Molodtsov, V. / Kepplinger, B. / Harbottle, J. / Moon, C.W. / Jeeves, R.E. / Ceccaroni, L. / Shin, Y. / Morton-Laing, S. / Marrs, E.C.L. / Wills, C. / Clegg, W. / Yuzenkova, Y. / Perry, J.D. / Bacon, J. / Errington, J. / Allenby, N.E.E. / Hall, M.J. / Murakami, K.S. / Zenkin, N.
History
DepositionMar 26, 2018Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 25, 2018Provider: repository / Type: Initial release
Revision 1.1Oct 3, 2018Group: Data collection / Database references / Category: citation
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.pdbx_database_id_DOI / _citation.title / _citation.year
Revision 1.2Oct 10, 2018Group: Data collection / Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_id_ISSN ..._citation.journal_abbrev / _citation.journal_id_ISSN / _citation.pdbx_database_id_PubMed / _citation.title
Revision 1.3Oct 31, 2018Group: Data collection / Database references / Category: citation
Item: _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.4Jan 1, 2020Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.5Nov 20, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature
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)921,16219
Polymers919,86612
Non-polymers1,2967
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)461,07410
Polymers459,9336
Non-polymers1,1414
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area37770 Å2
ΔGint-193 kcal/mol
Surface area151850 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 area37970 Å2
ΔGint-183 kcal/mol
Surface area150900 Å2
MethodPISA
Unit cell
Length a, b, c (Å)188.167, 204.685, 311.577
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
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-KNG / Kanglemycin A / 4-{(1S)-1-[(1S,2S,12S,16S,17R,18S,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-23-[(2,6-dideoxy-3,4-O-methylidene-beta-D-ribo-hexopyranosyl)oxy]-1,5,6,9,17,19-hexahydroxy-2,4,12,18,20,22-hexamethyl-11-oxo-1,2-dihydro-2,7-(epoxypentadec[1]enoimino)naphtho[2,1-b]furan-16-yl]ethoxy}-3,3-dimethyl-4-oxobutanoic acid


Mass: 986.062 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C50H67NO19
#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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Details

Has protein modificationY

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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: 3.26 Å3/Da / Density % sol: 62.29 %
Crystal growTemperature: 295 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: F1 / Wavelength: 0.98 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 11, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.98 Å / Relative weight: 1
ReflectionResolution: 3.903→48.853 Å / Num. obs: 108623 / % possible obs: 98.91 % / Redundancy: 6.5 % / Net I/σ(I): 13.3
Reflection shellResolution: 3.903→4.001 Å

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Processing

Software
NameVersionClassification
PHENIX(1.13_2998: ???)refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
RefinementResolution: 4.104→45.033 Å / SU ML: 0.51 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.67
RfactorNum. reflection% reflection
Rfree0.2547 2001 2.14 %
Rwork0.21 --
obs0.211 93553 99 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Refinement stepCycle: LAST / Resolution: 4.104→45.033 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms54867 0 76 0 54943
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01355742
X-RAY DIFFRACTIONf_angle_d1.77675242
X-RAY DIFFRACTIONf_dihedral_angle_d17.26234455
X-RAY DIFFRACTIONf_chiral_restr0.098574
X-RAY DIFFRACTIONf_plane_restr0.0129860
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
4.1042-4.20670.32311270.28175653X-RAY DIFFRACTION87
4.2067-4.32040.26991400.25646523X-RAY DIFFRACTION100
4.3204-4.44740.28631420.24116566X-RAY DIFFRACTION100
4.4474-4.59080.26471480.22056532X-RAY DIFFRACTION100
4.5908-4.75470.24971410.2096537X-RAY DIFFRACTION100
4.7547-4.94490.25021390.20176573X-RAY DIFFRACTION100
4.9449-5.16960.27811460.21036532X-RAY DIFFRACTION100
5.1696-5.44170.29481480.21116569X-RAY DIFFRACTION100
5.4417-5.7820.27951390.21076605X-RAY DIFFRACTION100
5.782-6.22740.3031400.22386604X-RAY DIFFRACTION100
6.2274-6.85210.29181440.21736615X-RAY DIFFRACTION100
6.8521-7.83910.25351460.19996656X-RAY DIFFRACTION100
7.8391-9.85940.2151470.1916702X-RAY DIFFRACTION100
9.8594-45.03620.23891540.20666885X-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)
14.2671-2.93820.67877.9363-3.43463.6097-0.24350.46430.3895-0.05570.4016-0.67930.1132-0.0571-0.27322.04020.09520.04941.4988-0.41281.35447.643669.0367-39.2169
24.8463-5.27063.03687.7972-3.62991.46840.23980.6045-1.27392.30070.21243.9518-0.179-1.6546-0.27182.35810.18630.02412.4165-0.2511.99350.378267.2205-29.343
36.5397-1.40525.32041.864-5.21428.12951.95861.2292-0.814-3.081-3.8151-1.6919-1.0333.8897-0.87733.12850.3647-0.1151.6521-0.88371.8174-4.672789.933-46.1138
44.7708-1.69281.06315.99373.75714.57620.0811.3735-1.37952.1139-1.30972.2256-0.672-0.6850.39241.84540.3290.19811.8495-0.37661.8827-17.830590.1117-30.321
59.8812-6.0867-1.63825.80670.99955.6921.5329-0.99770.837-5.6243-2.3651.5501-4.48252.00210.21564.4690.2528-0.28923.4487-0.28212.0625-17.5548124.5432-40.4943
64.2016-0.97610.96593.0414-0.00122.0538-0.6283-2.10622.34911.2548-0.2224-1.9288-2.0820.76022.31413.37391.1348-1.4962.9105-0.2542.2092-20.4031130.6726-30.5009
73.6223.30743.32866.05931.72049.5029-0.89851.41782.1885-0.3143-0.40332.77510.5056-2.3183-0.94613.74091.7692-0.82994.450.98653.4088-28.7528120.5668-43.0347
87.78781.9464-1.45514.7856-4.83345.10290.7507-0.9577-0.5877-2.4677-0.2847-1.2377-0.0496-4.42840.7092.22940.2616-0.53613.4040.80473.3282-33.5545121.7196-37.3413
92.02520.5681-7.58163.5017-3.81977.7042-0.1734-1.4525-3.65260.8616-1.6491-0.27562.84011.5293-1.75631.86780.5132-0.77882.29520.11031.0582-29.718130.3603-28.4016
105.9672.7890.98031.2860.47970.1506-1.98222.19682.3536-1.78842.0626-0.5766-0.6699-2.65970.10736.2829-0.2796-1.1243.00180.67372.2032-26.7029131.1733-40.1719
115.3477-1.0623-0.4765.35073.97243.8442-1.0245-1.03671.8814-0.00370.13350.7151-1.75-2.07061.72842.73850.7466-0.89942.896-0.56982.4294-14.8242108.8252-35.7425
125.31541.51043.12279.7124-0.10433.2615-0.1146-0.9908-0.12971.807-0.45182.5995-1.3679-2.2250.05291.6030.8904-0.61692.08250.06352.0978-18.527991.7689-34.4094
132.37280.38780.6632-0.30850.27133.54760.74170.24280.2338-0.2908-0.8791-0.7240.9431.49380.03681.67850.43180.24471.7351-0.11041.892639.856456.95457.7109
14-2.46722.54035.2854-0.8825.77883.96270.73061.9233-0.33610.507-0.6079-0.03261.6117-2.9553-0.17542.64770.2691-0.43421.82290.59882.294343.382387.519840.0045
152.76-0.214-2.5215-0.2997-0.08751.53740.2732-0.29492.85140.0192-0.6983-1.458-0.39980.4052-0.19742.8402-0.27090.06283.10510.29363.834757.322100.375854.9117
160.86810.2515-0.5142.11930.70932.00030.0659-0.1613-0.19120.4282-0.1958-0.37030.40290.5985-0.00691.19310.22710.09711.7820.14441.777636.17874.77867.735
171.5601-0.6838-0.1150.43990.41321.61090.0779-0.0374-0.4468-0.2229-0.24190.07210.31870.26270.12431.42010.25220.10621.6254-0.00311.766718.485463.2141-17.0625
180.0736-1.21450.64273.0197-0.17334.75590.21020.216-0.23990.1449-0.1860.31240.63340.07070.01710.6668-0.0012-0.18531.4535-0.15241.6145-8.691675.96818.0528
193.1393-0.25271.01781.6915-2.10791.3750.0691-0.2467-0.50091.0422-0.0692-0.61361.29220.39310.16951.77730.0002-0.15691.906-0.0252.1593-5.026262.809746.7163
202.35730.01332.15430.8165-1.86915.81690.0676-0.02740.0126-0.2775-0.12450.37690.3266-0.46420.2331.52350.09060.17291.698-0.41471.6429-6.529272.349310.3019
210.8306-0.33610.08220.008-0.3892-0.12680.10060.09230.49180.0046-0.24980.0226-0.76150.1070.11841.93690.0457-0.15441.8693-0.0872.0834-1.3284105.1486-0.4889
226.9055-0.35190.24523.27572.38776.7038-0.0929-1.00230.77050.3855-0.09640.1514-0.54810.45270.56381.2079-0.0866-0.16110.9416-0.25971.1311-3.7366102.8235.4926
235.6954-4.70051.72834.2844-1.25923.57212.00130.5911.55810.04430.3192.75111.3045-5.2904-0.37142.36160.22960.03422.5665-0.27144.4972-26.68496.58663.9154
249.3399-1.68853.02465.96890.46214.3643-0.2560.12760.3049-0.8488-0.03984.2334-0.8841-1.62681.02912.676-0.015-0.1752.3701-0.09653.8025-33.910286.31232.4515
254.65735.4594-1.71668.713-1.15552.1013-0.39150.6351-0.58170.1421-0.3395-0.50110.7081-0.1302-0.57773.0741-0.5592-0.67482.8681-0.10544.2423-51.332678.144516.9446
268.3737-0.3951-4.32967.9831-1.43366.19830.0909-1.47460.75531.026-0.6002-0.70331.61612.38130.33652.73060.1633-0.41122.45560.26792.376216.32744.313864.2802
275.76223.3355-1.56165.88572.12361.78910.35290.45941.47662.40280.0612-0.01551.235-1.1590.04024.68320.0403-0.53952.63260.2483.2163-7.049923.269.5155
283.2216-1.48532.5194.3933-3.17162.8277-0.5943-1.63870.30751.751.03052.3534-1.3187-3.6281-1.94033.3086-0.26441.00044.4721-0.53294.1192-22.90442.90387.9523
292.55760.73450.42532.51520.43442.86290.05310.3165-0.09430.4364-0.3228-0.77061.36180.97140.19392.16270.4280.32791.3678-0.1412.2718-2.595642.243128.1554
305.7295-1.7455-1.74992.85090.35477.84130.1649-3.5110.25762.367-0.233-0.43451.8502-2.59870.08172.2135-0.3146-0.44292.74090.03322.938-109.8258121.69221.2358
313.09713.4755-2.23257.906-1.11463.6413-0.35141.3742-0.35-1.41310.28091.22540.4225-1.44420.28771.95670.2348-1.12571.10350.6373.1458-107.9678153.877735.6432
322.11324.84311.81259.30444.98133.53631.0966-1.09780.34140.0145-2.06161.0166-1.15450.32650.73011.88090.013-0.6762.22610.09142.9722-101.4997135.968625.9577
337.67011.18764.76171.82876.68345.35761.0906-3.5447-1.43445.0981-2.43734.76390.358-2.04850.42190.7718-0.9312-1.96221.6375-0.23641.9376-106.4796130.220918.614
341.4814-4.94160.82347.1831-0.0709-0.28940.25522.3102-0.1031-2.39190.5488-2.74311.4043-0.19330.42623.6134-0.3723-0.08451.8886-0.53242.877-90.8042112.869911.3063
352.56141.8681-2.03123.1305-2.40124.096-0.27911.83391.43133.06911.9205-0.4142-2.5972-0.960.42993.3542-0.9376-2.0790.267-1.54051.7964-89.033291.7994.6877
368.11366.74430.83288.09413.83293.22440.87651.9821-2.78640.29251.2528-3.54771.2381-0.6345-1.26322.9714-0.0112-0.60532.0582-0.20951.7274-90.9008122.864210.4448
370.9992-0.11440.84350.405-0.24331.615-0.0478-0.2547-0.01070.3563-0.03830.44550.2095-0.0201-0.00162.9529-0.0651-0.08832.44270.00713.052-69.9809140.565486.164
381.1350.08680.69761.2497-0.33271.63910.3203-0.3277-0.3030.1538-0.01670.659-0.0962-0.7809-0.35622.66290.0209-0.22182.33890.0942.6984-84.9554148.845447.5483
391.75331.9557-0.57022.84121.78814.0482-0.00040.49440.782-0.3852-0.5112-0.62760.3020.42440.47632.1192-0.1344-0.12991.948-0.08862.1813-26.0785156.587658.3032
404.08431.87093.69521.625-0.20332.68560.4383-0.34130.2932-0.4815-0.1721-0.15240.91420.4525-0.84482.41840.5919-0.17882.7492-0.42692.874-56.0181143.566345.8642
411.84750.5572-0.52972.6728-0.45130.1784-0.34180.0737-0.5585-0.26630.32460.93140.7168-0.08120.07743.1044-0.1408-0.61521.8268-0.12132.4707-72.3047115.764535.4958
423.21950.3757-2.2629-1.4209-0.39011.3754-0.4479-0.2189-0.6956-0.40410.26490.41351.02140.43940.18053.02110.4027-0.06072.11740.08492.6228-44.8827112.575950.052
431.32222.59842.49385.63494.95944.2094-2.95085.81030.84470.67221.7523-1.28560.96142.46752.22564.09-0.0949-0.54225.8448-0.00664.4684-52.0383129.311114.0104
44-0.07890.16070.00180.69-0.0547-0.00550.5655-2.8508-0.21450.23950.77491.9252-2.3187-0.0775-1.08737.57531.57420.42646.46571.68333.7916-35.5946135.78474.2154
454.11722.3857-3.01772.293-2.01114.51090.6357-2.3467-0.25260.4937-2.2392-1.2071-1.00630.44840.91642.43680.1345-0.55661.9969-0.27542.5501-21.1137174.771985.1635
464.3242.2039-2.39337.07540.48352.5693-0.92670.2554-1.57751.45260.52521.63291.7789-0.90110.66684.2968-0.2862-0.96522.3578-0.16413.6534-6.2007197.379568.0585
472.9771-1.250.76024.05342.15031.90792.25060.9342-0.2196-3.8773-0.2782-2.5454-0.8227-1.0479-1.51553.8603-0.52740.9932.5333-0.21093.542316.8638177.316860.4236
480.4388-1.0464-0.17020.591-2.341-0.1969-0.3650.10330.3630.26020.14120.01590.5290.55910.11052.5235-0.03220.05142.2975-0.22362.3669-43.01175.010961.9975
498.81822.09880.45754.3178-0.34153.2393-0.74470.27451.1527-1.40070.2509-1.2859-0.79230.26330.45852.66560.435-0.57582.71530.28043.68-51.2212179.07619.9621
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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