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- PDB-9n5f: RNA polymerase II elongation complex with 8-oxoG in syn-conformat... -

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Basic information

Entry
Database: PDB / ID: 9n5f
TitleRNA polymerase II elongation complex with 8-oxoG in syn-conformation with added AMP
Components
  • (DNA-directed RNA polymerase II subunit ...) x 5
  • (DNA-directed RNA polymerases I, II, and III subunit ...) x 5
  • Non-template strand DNA
  • RNA
  • Template strand DNA
KeywordsTRANSCRIPTION / RNA polymerase II / oxidative damage / in vitro transcription / 8-oxoguanine
Function / homology
Function and homology information


RNA Polymerase I Transcription Initiation / Processing of Capped Intron-Containing Pre-mRNA / RNA Polymerase III Transcription Initiation From Type 2 Promoter / RNA Pol II CTD phosphorylation and interaction with CE / Formation of the Early Elongation Complex / mRNA Capping / RNA polymerase II transcribes snRNA genes / termination of RNA polymerase II transcription / TP53 Regulates Transcription of DNA Repair Genes / RNA Polymerase II Promoter Escape ...RNA Polymerase I Transcription Initiation / Processing of Capped Intron-Containing Pre-mRNA / RNA Polymerase III Transcription Initiation From Type 2 Promoter / RNA Pol II CTD phosphorylation and interaction with CE / Formation of the Early Elongation Complex / mRNA Capping / RNA polymerase II transcribes snRNA genes / termination of RNA polymerase II transcription / TP53 Regulates Transcription of DNA Repair Genes / RNA Polymerase II Promoter Escape / RNA Polymerase II Transcription Pre-Initiation And Promoter Opening / RNA Polymerase II Transcription Initiation / RNA Polymerase II Transcription Initiation And Promoter Clearance / termination of RNA polymerase III transcription / RNA Polymerase II Pre-transcription Events / RNA-templated transcription / Formation of TC-NER Pre-Incision Complex / transcription initiation at RNA polymerase III promoter / RNA Polymerase I Promoter Escape / termination of RNA polymerase I transcription / nucleolar large rRNA transcription by RNA polymerase I / Gap-filling DNA repair synthesis and ligation in TC-NER / transcription initiation at RNA polymerase I promoter / Estrogen-dependent gene expression / maintenance of transcriptional fidelity during transcription elongation by RNA polymerase II / transcription by RNA polymerase III / Dual incision in TC-NER / translesion synthesis / RNA polymerase I complex / transcription elongation by RNA polymerase I / RNA polymerase III complex / RNA polymerase II, core complex / tRNA transcription by RNA polymerase III / transcription by RNA polymerase I / transcription-coupled nucleotide-excision repair / transcription initiation at RNA polymerase II promoter / transcription elongation by RNA polymerase II / ribonucleoside binding / DNA-directed RNA polymerase / cytoplasmic stress granule / DNA-directed RNA polymerase activity / peroxisome / ribosome biogenesis / nucleic acid binding / transcription by RNA polymerase II / protein dimerization activity / mRNA binding / nucleolus / mitochondrion / DNA binding / zinc ion binding / nucleoplasm / metal ion binding / nucleus / cytoplasm
Similarity search - Function
RNA polymerase Rpb1 C-terminal repeat / RNA polymerase II, heptapeptide repeat, eukaryotic / Eukaryotic RNA polymerase II heptapeptide repeat. / RNA polymerase Rpb1, domain 6 / RNA polymerase Rpb1, domain 6 / RNA polymerase Rpb1, domain 7 / RNA polymerase Rpb1, domain 7 superfamily / RNA polymerase Rpb1, domain 7 / Pol II subunit B9, C-terminal zinc ribbon / RNA polymerase RBP11 ...RNA polymerase Rpb1 C-terminal repeat / RNA polymerase II, heptapeptide repeat, eukaryotic / Eukaryotic RNA polymerase II heptapeptide repeat. / RNA polymerase Rpb1, domain 6 / RNA polymerase Rpb1, domain 6 / RNA polymerase Rpb1, domain 7 / RNA polymerase Rpb1, domain 7 superfamily / RNA polymerase Rpb1, domain 7 / Pol II subunit B9, C-terminal zinc ribbon / RNA polymerase RBP11 / Zinc finger TFIIS-type signature. / RNA polymerase Rpb2, domain 5 / RNA polymerase Rpb2, domain 5 / RNA polymerase Rpb2, domain 4 / RNA polymerase Rpb2, domain 4 / DNA-directed RNA polymerase, M/15kDa subunit / RNA polymerases M/15 Kd subunit / RNA polymerase subunit 9 / DNA-directed RNA polymerase M, 15kDa subunit, conserved site / RNA polymerases M / 15 Kd subunits signature. / DNA-directed RNA polymerase subunit/transcription factor S / : / RNA polymerase, Rpb8 / DNA-directed RNA polymerases I, II, and III subunit RPABC4 / RNA polymerase Rpb8 / RNA polymerase subunit 8 / RNA polymerase, Rpb5, N-terminal / RNA polymerase Rpb5, N-terminal domain superfamily / RNA polymerase Rpb5, N-terminal domain / DNA-directed RNA polymerase, subunit RPB6 / DNA-directed RNA polymerase subunit RPABC5/Rpb10 / RNA polymerases, subunit N, zinc binding site / RNA polymerase subunit RPB10 / RNA polymerases N / 8 kDa subunit / RNA polymerases N / 8 Kd subunits signature. / DNA directed RNA polymerase, 7 kDa subunit / RNA polymerase archaeal subunit P/eukaryotic subunit RPABC4 / RNA polymerase, subunit H/Rpb5, conserved site / RNA polymerases H / 23 Kd subunits signature. / RNA polymerase subunit CX / DNA-directed RNA polymerase, 30-40kDa subunit, conserved site / DNA-directed RNA polymerase subunit Rpo3/Rpb3/RPAC1 / RNA polymerases D / 30 to 40 Kd subunits signature. / DNA-directed RNA polymerase Rpb11, 13-16kDa subunit, conserved site / DNA-directed RNA polymerase subunit Rpo11 / RNA polymerases L / 13 to 16 Kd subunits signature. / RNA polymerase subunit RPABC4/transcription elongation factor Spt4 / Zinc finger, TFIIS-type / Transcription factor S-II (TFIIS) / Zinc finger TFIIS-type profile. / C2C2 Zinc finger / DNA-directed RNA polymerase, RBP11-like dimerisation domain / RNA polymerase Rpb3/Rpb11 dimerisation domain / RNA polymerase, subunit H/Rpb5 C-terminal / DNA-directed RNA polymerase subunit Rpo5/Rpb5 / RPB5-like RNA polymerase subunit superfamily / RNA polymerase Rpb5, C-terminal domain / Archaeal Rpo6/eukaryotic RPB6 RNA polymerase subunit / DNA-directed RNA polymerase, 14-18kDa subunit, conserved site / RNA polymerases K / 14 to 18 Kd subunits signature. / 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, beta subunit, protrusion / RNA polymerase beta subunit / RNA polymerase Rpb1, domain 1 / RNA polymerase, alpha subunit / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 4 / DNA-directed RNA polymerase, insert domain superfamily / RNA polymerase Rpb1, domain 2 / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 4 / RNA polymerase Rpb2, domain 2 / RNA polymerase Rpb2, domain 2 / RNA polymerase, RBP11-like subunit / RNA polymerase, N-terminal / RNA polymerase Rpb1, funnel domain superfamily / RNA polymerase I subunit A N-terminus / 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
Similarity search - Domain/homology
DNA / DNA (> 10) / RNA / DNA-directed RNA polymerase II subunit RPB1 / DNA-directed RNA polymerase II subunit RPB2 / DNA-directed RNA polymerase II subunit RPB3 / DNA-directed RNA polymerases I, II, and III subunit RPABC1 / DNA-directed RNA polymerases I, II, and III subunit RPABC2 / DNA-directed RNA polymerases I, II, and III subunit RPABC3 / DNA-directed RNA polymerases I, II, and III subunit RPABC5 ...DNA / DNA (> 10) / RNA / DNA-directed RNA polymerase II subunit RPB1 / DNA-directed RNA polymerase II subunit RPB2 / DNA-directed RNA polymerase II subunit RPB3 / DNA-directed RNA polymerases I, II, and III subunit RPABC1 / DNA-directed RNA polymerases I, II, and III subunit RPABC2 / DNA-directed RNA polymerases I, II, and III subunit RPABC3 / DNA-directed RNA polymerases I, II, and III subunit RPABC5 / DNA-directed RNA polymerase II subunit RPB9 / DNA-directed RNA polymerase II subunit RPB11 / DNA-directed RNA polymerases I, II, and III subunit RPABC4
Similarity search - Component
Biological speciesSaccharomyces cerevisiae S288C (yeast)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.6 Å
AuthorsOh, J. / Wang, D.
Funding support United States, Korea, Republic Of, 3items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R01 GM102362 United States
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)R01 GM147652 United States
National Research Foundation (NRF, Korea)RS-2024-00344054 Korea, Republic Of
CitationJournal: J.Am.Chem.Soc. / Year: 2025
Title: Transcription-Coupled Template Reconfiguration of 8-Oxoguanine for Error-Prone Transcription Revealed by Time-Resolved X-ray Crystallography and Molecular Dynamics.
Authors: Oh, J. / Konovalov, K.A. / Hou, P. / Chong, J. / Huang, X. / Wang, D.
History
DepositionFeb 4, 2025Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 13, 2025Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
R: RNA
T: Template strand DNA
N: Non-template strand DNA
A: DNA-directed RNA polymerase II subunit RPB1
B: DNA-directed RNA polymerase II subunit RPB2
C: DNA-directed RNA polymerase II subunit RPB3
E: DNA-directed RNA polymerases I, II, and III subunit RPABC1
F: DNA-directed RNA polymerases I, II, and III subunit RPABC2
H: DNA-directed RNA polymerases I, II, and III subunit RPABC3
I: DNA-directed RNA polymerase II subunit RPB9
J: DNA-directed RNA polymerases I, II, and III subunit RPABC5
K: DNA-directed RNA polymerase II subunit RPB11
L: DNA-directed RNA polymerases I, II, and III subunit RPABC4
hetero molecules


Theoretical massNumber of molelcules
Total (without water)487,85722
Polymers487,30913
Non-polymers5489
Water00
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)167.540, 223.101, 195.002
Angle α, β, γ (deg.)90.00, 100.38, 90.00
Int Tables number5
Space group name H-MC121

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Components

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RNA chain , 1 types, 1 molecules R

#1: RNA chain RNA


Mass: 3264.036 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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DNA chain , 2 types, 2 molecules TN

#2: DNA chain Template strand DNA


Mass: 8755.594 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain Non-template strand DNA


Mass: 5663.694 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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DNA-directed RNA polymerase II subunit ... , 5 types, 5 molecules ABCIK

#4: Protein DNA-directed RNA polymerase II subunit RPB1 / RNA polymerase II subunit B1 / DNA-directed RNA polymerase III largest subunit / RNA polymerase II ...RNA polymerase II subunit B1 / DNA-directed RNA polymerase III largest subunit / RNA polymerase II subunit B220


Mass: 191821.578 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPO21, RPB1, RPB220, SUA8, YDL140C, D2150 / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P04050, DNA-directed RNA polymerase
#5: Protein DNA-directed RNA polymerase II subunit RPB2 / RNA polymerase II subunit 2 / B150 / DNA-directed RNA polymerase II 140 kDa polypeptide


Mass: 138937.297 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPB2, RPB150, RPO22, YOR151C / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P08518, DNA-directed RNA polymerase
#6: Protein DNA-directed RNA polymerase II subunit RPB3 / RNA polymerase II subunit B3 / B44.5 / DNA-directed RNA polymerase II 45 kDa polypeptide


Mass: 35330.457 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPB3, YIL021W / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P16370
#10: Protein DNA-directed RNA polymerase II subunit RPB9 / RNA polymerase II subunit B9 / B12.6 / DNA-directed RNA polymerase II 14.2 kDa polypeptide / DNA- ...RNA polymerase II subunit B9 / B12.6 / DNA-directed RNA polymerase II 14.2 kDa polypeptide / DNA-directed RNA polymerase II subunit 9


Mass: 14308.161 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPB9, YGL070C / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P27999
#12: Protein DNA-directed RNA polymerase II subunit RPB11 / RNA polymerase II subunit B11 / B13.6 / DNA-directed RNA polymerase II 13.6 kDa polypeptide


Mass: 13633.493 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPB11, YOL005C / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P38902

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DNA-directed RNA polymerases I, II, and III subunit ... , 5 types, 5 molecules EFHJL

#7: Protein DNA-directed RNA polymerases I, II, and III subunit RPABC1 / RNA polymerases I / II / and III subunit ABC1 / ABC27 / DNA-directed RNA polymerases I / and III 27 ...RNA polymerases I / II / and III subunit ABC1 / ABC27 / DNA-directed RNA polymerases I / and III 27 kDa polypeptide


Mass: 25117.094 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPB5, RPA7, RPC9, YBR154C, YBR1204 / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P20434
#8: Protein DNA-directed RNA polymerases I, II, and III subunit RPABC2 / RNA polymerases I / II / and III subunit ABC2 / ABC23 / DNA-directed RNA polymerases I / and III 23 ...RNA polymerases I / II / and III subunit ABC2 / ABC23 / DNA-directed RNA polymerases I / and III 23 kDa polypeptide


Mass: 17931.834 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPO26, RPB6, YPR187W, P9677.8 / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P20435
#9: Protein DNA-directed RNA polymerases I, II, and III subunit RPABC3 / RNA polymerases I / II / and III subunit ABC3 / ABC14.4 / ABC14.5 / DNA-directed RNA polymerases I ...RNA polymerases I / II / and III subunit ABC3 / ABC14.4 / ABC14.5 / DNA-directed RNA polymerases I / and III 14.5 kDa polypeptide


Mass: 16525.363 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPB8, YOR224C, YOR50-14 / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P20436
#11: Protein DNA-directed RNA polymerases I, II, and III subunit RPABC5 / RNA polymerases I / II / and III subunit ABC5 / ABC10-beta / ABC8 / DNA-directed RNA polymerases I ...RNA polymerases I / II / and III subunit ABC5 / ABC10-beta / ABC8 / DNA-directed RNA polymerases I / and III 8.3 kDa polypeptide


Mass: 8290.732 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPB10, YOR210W / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P22139
#13: Protein DNA-directed RNA polymerases I, II, and III subunit RPABC4 / RNA polymerases I / II / and III subunit ABC4 / ABC10-alpha


Mass: 7729.969 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Saccharomyces cerevisiae S288C (yeast) / Gene: RPC10, RPB12, YHR143W-A, YHR143BW / Production host: Saccharomyces cerevisiae S288C (yeast) / References: UniProt: P40422

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Non-polymers , 2 types, 9 molecules

#14: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#15: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg

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Details

Has ligand of interestY
Has protein modificationN

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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: 3.68 Å3/Da / Density % sol: 66.56 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop
Details: 390mM (NH4)2HPO4/NaH2PO4, pH 6.5, 5mM dioxane, 5mM DTT, 10-12% PEG6000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.3 / Wavelength: 0.9999 Å
DetectorType: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Jun 21, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9999 Å / Relative weight: 1
ReflectionResolution: 3.6→49.22 Å / Num. obs: 81363 / % possible obs: 99.9 % / Redundancy: 7.6 % / CC1/2: 0.984 / Rmerge(I) obs: 0.559 / Rpim(I) all: 0.216 / Rrim(I) all: 0.6 / Χ2: 1.03 / Net I/σ(I): 4.4 / Num. measured all: 622175
Reflection shellResolution: 3.6→3.67 Å / % possible obs: 99.7 % / Redundancy: 7.7 % / Rmerge(I) obs: 8.839 / Num. measured all: 34496 / Num. unique obs: 4489 / CC1/2: 0.236 / Rpim(I) all: 3.413 / Rrim(I) all: 9.478 / Χ2: 1.06 / Net I/σ(I) obs: 0.4

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Processing

Software
NameVersionClassification
PHENIX1.21.2_5419refinement
Aimlessdata scaling
XDSdata reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.6→49.22 Å / SU ML: 0.64 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 35.22 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2807 1998 2.52 %
Rwork0.2478 --
obs0.2487 79423 97.56 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.6→49.22 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27987 1059 9 0 29055
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00329686
X-RAY DIFFRACTIONf_angle_d0.62740338
X-RAY DIFFRACTIONf_dihedral_angle_d17.84811347
X-RAY DIFFRACTIONf_chiral_restr0.0424554
X-RAY DIFFRACTIONf_plane_restr0.0055041
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.6-3.690.48081080.45424235X-RAY DIFFRACTION75
3.69-3.790.36271400.37215439X-RAY DIFFRACTION97
3.79-3.90.39411430.35925497X-RAY DIFFRACTION97
3.9-4.030.4111430.34095545X-RAY DIFFRACTION98
4.03-4.170.34881460.28465643X-RAY DIFFRACTION100
4.17-4.340.28011450.25845653X-RAY DIFFRACTION100
4.34-4.540.24321470.23715677X-RAY DIFFRACTION100
4.54-4.770.26521450.23275639X-RAY DIFFRACTION100
4.77-5.070.26171460.22825643X-RAY DIFFRACTION100
5.07-5.460.29971460.2455660X-RAY DIFFRACTION100
5.46-6.010.2831470.24735685X-RAY DIFFRACTION100
6.01-6.880.29541460.25045683X-RAY DIFFRACTION100
6.88-8.660.28351470.20925692X-RAY DIFFRACTION100
8.66-49.220.19311490.18045734X-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)
12.4462-1.94751.96734.82851.24683.9859-0.41881.6718-0.1325-0.91080.446-1.9960.26091.43510.18571.036-0.18890.70861.31090.21531.152413.598213.142339.9554
20.49580.4548-0.72682.651.2142.9149-0.1322-0.10721.393-0.22320.6975-0.3616-0.56230.8678-0.75612.8579-0.15810.14052.6593-0.37653.440448.36511.757275.1283
30.57542.0170.05557.11960.6511.9288-0.5427-0.35260.2251-0.1596-0.6508-0.97460.01050.75490.96672.8173-0.1816-0.14171.38170.07311.342818.902910.859542.5412
41.12270.43641.830.16280.7092.9659-0.7148-0.31580.95870.1291-0.85640.3291-0.0689-0.29041.97841.2424-0.13220.03133.0595-0.24862.570645.227111.046672.8343
51.16790.756-0.39020.97180.46141.70650.63160.02670.1178-0.0043-0.1242-0.76010.35390.9868-0.46570.9025-0.2134-0.46031.2175-0.04341.923854.29278.407441.3743
61.4668-0.2720.52660.6733-0.38971.93110.25160.40580.39440.3158-0.0474-0.57490.61790.3392-0.09971.23140.0715-0.29910.55610.06910.938721.0664-3.953929.9711
70.8866-0.2911-0.25850.8923-0.4930.63950.2226-0.5099-0.34220.62350.0187-0.20060.7982-0.3372-0.17332.2087-0.2448-0.52110.68660.31980.6461-9.4872-24.852355.4208
80.5025-0.079-0.39420.07730.24551.1940.3652-0.2571-0.45150.8381-0.1925-0.41350.1983-0.175-0.2382.2968-0.1344-0.37550.6940.22670.5957-2.2542.612271.0064
90.4802-0.18340.06120.7738-0.25990.7728-0.0767-0.3584-0.12830.36920.18480.06580.13860.32180.47382.93980.2711-1.3050.31810.54430.780519.0003-41.204863.6571
100.68040.30470.59791.43281.09011.73850.1423-0.28580.26810.6122-0.47020.28810.3699-0.06630.31593.05160.0926-0.56870.8692-0.22081.101224.32585.70298.6185
110.18240.83820.55484.83863.01931.8784-0.0945-0.23250.08840.798-0.08980.2671-0.3055-0.16430.13322.72480.2752-0.47420.9228-0.13790.867424.8560.124496.8307
120.9008-0.2819-0.3640.06330.39754.9920.0816-0.02750.44331.34830.3472-0.6495-0.94140.77350.4112.12540.03-0.84870.7175-0.01861.147732.2296-11.596658.4963
131.98220.7074-0.33051.9305-0.69751.0103-0.0019-0.00510.6548-0.13150.0538-0.0654-0.0540.12-0.09721.665-0.0911-0.14320.42350.16340.88220.632543.613542.0773
141.67740.82912.07390.42351.19844.539-0.3177-0.03090.57020.6030.0895-0.4852-0.62340.37970.2562.0458-0.1202-0.38690.6087-0.03280.934510.828330.484356.2199
153.24960.66770.36142.2243-1.49984.56030.14880.33370.39860.48240.0182-0.0693-0.07880.347-0.02992.2864-0.0959-0.47270.6025-0.21131.110927.402439.512980.6045
160.6739-0.20590.65860.2360.39862.78380.53620.0733-0.14070.3157-0.2177-0.65490.04580.8845-0.09861.3901-0.1059-0.16930.5497-0.03140.754316.261136.305947.4365
170.83120.12560.48591.01691.19581.48710.0671-0.17160.16980.93590.0294-0.5277-0.3284-0.077-0.03130.8787-0.01760.17140.43630.10220.4071-5.993524.948254.1874
180.7209-0.39060.36031.21090.04260.77310.25080.1875-0.15170.15-0.2538-0.3308-0.05420.1012-0.04080.3569-0.20980.01280.4210.12770.42816.97691.075533.357
195.23991.9696-0.76834.0668-1.93193.2598-0.1032-0.9727-0.88010.0814-0.1610.63550.4475-0.6681-0.06610.4412-0.4139-0.15671.12190.13390.6446-44.168-16.462830.477
202.49731.19120.19811.32980.65951.48940.24860.04040.01140.1147-0.5679-0.1063-0.0783-0.08850.31920.4921-0.1411-0.08930.47040.25210.3809-23.23010.663920.6792
211.9647-0.1687-0.04975.62820.96482.61280.06910.1624-0.2575-1.3233-0.04140.8869-0.1027-0.46670.25270.44680.084-0.00490.77740.10550.3699-28.34046.444613.0741
221.0547-0.1350.09642.0622-0.68250.37040.2091-0.3249-0.12830.4774-0.00440.5295-0.0563-0.1462-0.19331.4307-0.2566-0.27710.88070.10810.7445-34.6368-19.052337.5251
231.86631.1684-0.60481.87442.49947.3562-0.5929-0.65760.61860.965-0.0228-0.0740.50980.0736-0.00423.43080.2834-1.28941.33-0.0781.466842.7834-22.195995.0367
240.35120.1296-0.38722.40111.06251.01820.1354-0.4503-0.520.57670.2695-0.9804-0.3540.9759-0.67172.5730.2072-1.272.0617-0.26742.114251.6865-23.524694.6457
251.0065-2.6470.99176.8901-2.58780.97120.6571-0.56290.3734-0.83110.2236-0.1329-0.03871.3785-0.31882.38270.0273-0.75652.1915-0.62862.51758.6727-10.873487.9908
260.3270.14080.58660.44470.03942.6633-0.2208-0.05760.33240.23020.0047-0.34720.05270.7620.4612.44510.5409-1.2250.9213-0.08151.378442.7027-22.86871.2068
275.1208-2.49110.69684.83951.42884.35680.0385-0.4221-0.38190.278-0.0603-1.2023-0.03571.05280.05241.47350.733-0.78612.3906-0.2841.597552.4619-31.197439.9753
286.0453-3.2265-2.58673.13061.31782.21650.27370.0675-1.35160.85210.7354-0.92060.79190.8608-1.2531.8620.4625-0.65340.7751-0.32671.965439.0806-39.920544.6074
291.4336-0.63550.80565.88322.61392.0848-0.22070.3219-0.1968-0.51970.05980.140.33440.03930.01561.93550.2163-0.34561.1159-0.07020.627822.8024-34.008527.5909
301.4138-0.54670.92974.14822.97884.61240.20320.3371-0.0015-0.3595-0.2676-0.8542-0.49390.3841-0.06322.34060.0916-0.34220.6643-0.11431.224839.9937-30.190441.4235
313.27872.95691.594.1055-0.24292.8298-0.6329-0.3176-1.0754-0.1850.5553-0.07670.88320.9796-0.02310.93250.35980.02150.6942-0.02880.778632.7731-38.406638.831
321.7083-0.16730.57571.4410.54160.4431-0.3362-0.54-0.66290.1051-0.4504-0.00460.3617-0.60690.34411.8604-0.4947-0.23120.6680.34161.3786-26.6224-43.540265.5972
331.75182.2689-2.0573.518-1.80273.6847-0.21070.3977-0.5968-0.84650.52931.10290.913-0.87290.04131.9173-0.8224-0.36920.7430.2321.1322-25.7136-49.905242.6198
341.2722-0.22490.16480.79490.56570.6057-0.2912-0.4002-0.78780.3806-0.1372-0.00780.5470.10560.0561.9282-0.6585-0.07350.97940.65571.4791-17.3211-49.641861.9465
353.59941.56360.90123.61780.3562.03140.4508-0.3689-0.82580.38470.1439-0.42820.44750.9285-0.50952.0877-0.1793-0.32631.0684-0.34010.880529.043736.9399104.6679
362.9284-1.8352-2.19375.22271.30028.5376-0.2848-0.2075-0.116-0.827-0.48370.48380.12820.08880.23932.0233-0.0739-0.3380.9178-0.11420.8992-6.803527.21293.6601
378.6874-1.9378-3.92946.89722.87852.43660.2522-0.6715-0.5225-0.3583-0.1013-0.46771.03110.62160.27362.49660.0455-0.2061.09270.1060.99371.056820.935396.3405
380.00060.00390.00860.1037-0.03310.32050.08440.07050.0711-0.0965-0.0348-0.0681-0.14090.1139-0.00190.38890.02590.29180.32420.23430.0298-26.56816.546729.9638
392.19321.13630.00570.901-0.53913.4143-0.0246-0.46180.42030.24090.05290.3975-0.4829-0.531-0.61480.26070.15780.19580.5903-0.08580.5809-37.356114.458936.818
400.5418-0.0231-0.17020.9829-0.03730.3919-0.0962-0.2803-0.20650.17770.08870.22020.0762-0.14370.09380.0913-0.13020.25210.6064-0.02320.387-26.88639.925737.4066
417.038-0.9880.55686.26380.85094.811-0.09710.00280.8626-0.30340.07950.0745-0.35850.11240.17830.37150.0603-0.0980.93780.11350.8595-18.908427.608527.3779
421.0841-0.69261.81279.7922-1.11453.0182-0.3995-0.4279-0.1081.45650.2422-0.889-0.5469-0.64150.20760.35310.04830.08930.71490.12630.5625-9.5313-8.507420.3294
430.9827-0.8597-0.11921.0315-0.05660.198-0.01260.1894-0.0148-0.21380.0609-0.48370.0832-0.04561.42580.01990.14520.31630.8234-0.03410.3401-13.5193-29.256520.3879
440.07210.30210.05557.63520.83890.1014-0.2787-0.1214-0.11420.1099-0.26771.3884-0.0849-0.3380.27211.0162-0.4218-0.27260.62050.28771.1467-25.8585-28.422329.4179
451.5157-0.65150.08851.0681-0.19210.02580.51960.3503-0.2664-0.80110.03180.49510.4669-0.5877-0.10931.2684-0.3649-0.43230.7312-0.05470.9349-17.9416-32.868528.0775
460.38270.19740.3040.1529-0.04451.05160.37760.4762-0.21670.0839-0.03630.59860.3584-0.3151-0.12650.5249-0.5841-0.24680.9001-0.17961.1606-39.1332-23.992922.3196
470.0516-0.0044-0.01850.0203-0.00020.01230.2578-0.31162.86480.71330.0359-0.7171-1.72750.2312-0.3082.6806-0.2076-0.38261.609-0.0621.8394-7.748833.197211.3999
481.14471.0204-2.87830.909-2.56457.2349-0.52330.01150.0975-1.2580.6483-1.1874-2.46191.6441-0.05042.3758-1.16140.06112.99970.70812.02671.181936.19857.3651
492.38380.6878-1.15530.5833-1.72395.605-0.7843-0.18741.08091.03890.3155-0.1638-2.5843-0.88570.85172.656-0.1302-1.1181.92860.68361.6071-4.124736.191214.6598
504.70094.4072-2.22424.1925-2.08981.0543-0.61930.6122-0.2945-1.14810.47380.57150.2814-0.6401-0.12351.0187-0.2019-0.20930.97720.43530.8442-11.560811.66610.2543
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'R' and (resid 1 through 9 )
2X-RAY DIFFRACTION2chain 'T' and (resid 5 through 14 )
3X-RAY DIFFRACTION3chain 'T' and (resid 15 through 28 )
4X-RAY DIFFRACTION4chain 'N' and (resid 3 through 14 )
5X-RAY DIFFRACTION5chain 'A' and (resid 3 through 260 )
6X-RAY DIFFRACTION6chain 'A' and (resid 261 through 511 )
7X-RAY DIFFRACTION7chain 'A' and (resid 512 through 699 )
8X-RAY DIFFRACTION8chain 'A' and (resid 700 through 844 )
9X-RAY DIFFRACTION9chain 'A' and (resid 845 through 1078 )
10X-RAY DIFFRACTION10chain 'A' and (resid 1079 through 1220 )
11X-RAY DIFFRACTION11chain 'A' and (resid 1221 through 1317 )
12X-RAY DIFFRACTION12chain 'A' and (resid 1318 through 1446 )
13X-RAY DIFFRACTION13chain 'B' and (resid 20 through 191 )
14X-RAY DIFFRACTION14chain 'B' and (resid 192 through 251 )
15X-RAY DIFFRACTION15chain 'B' and (resid 252 through 389 )
16X-RAY DIFFRACTION16chain 'B' and (resid 390 through 487 )
17X-RAY DIFFRACTION17chain 'B' and (resid 488 through 902 )
18X-RAY DIFFRACTION18chain 'B' and (resid 903 through 1221 )
19X-RAY DIFFRACTION19chain 'C' and (resid 2 through 26 )
20X-RAY DIFFRACTION20chain 'C' and (resid 27 through 69 )
21X-RAY DIFFRACTION21chain 'C' and (resid 70 through 175 )
22X-RAY DIFFRACTION22chain 'C' and (resid 176 through 268 )
23X-RAY DIFFRACTION23chain 'E' and (resid 3 through 38 )
24X-RAY DIFFRACTION24chain 'E' and (resid 39 through 81 )
25X-RAY DIFFRACTION25chain 'E' and (resid 82 through 130 )
26X-RAY DIFFRACTION26chain 'E' and (resid 131 through 215 )
27X-RAY DIFFRACTION27chain 'F' and (resid 69 through 73 )
28X-RAY DIFFRACTION28chain 'F' and (resid 74 through 83 )
29X-RAY DIFFRACTION29chain 'F' and (resid 84 through 132 )
30X-RAY DIFFRACTION30chain 'F' and (resid 133 through 142 )
31X-RAY DIFFRACTION31chain 'F' and (resid 143 through 154 )
32X-RAY DIFFRACTION32chain 'H' and (resid 2 through 60 )
33X-RAY DIFFRACTION33chain 'H' and (resid 61 through 92 )
34X-RAY DIFFRACTION34chain 'H' and (resid 93 through 146 )
35X-RAY DIFFRACTION35chain 'I' and (resid 2 through 52 )
36X-RAY DIFFRACTION36chain 'I' and (resid 53 through 87 )
37X-RAY DIFFRACTION37chain 'I' and (resid 88 through 119 )
38X-RAY DIFFRACTION38chain 'J' and (resid 1 through 14 )
39X-RAY DIFFRACTION39chain 'J' and (resid 15 through 43 )
40X-RAY DIFFRACTION40chain 'J' and (resid 44 through 56 )
41X-RAY DIFFRACTION41chain 'J' and (resid 57 through 65 )
42X-RAY DIFFRACTION42chain 'K' and (resid 1 through 9 )
43X-RAY DIFFRACTION43chain 'K' and (resid 10 through 39 )
44X-RAY DIFFRACTION44chain 'K' and (resid 40 through 52 )
45X-RAY DIFFRACTION45chain 'K' and (resid 53 through 82 )
46X-RAY DIFFRACTION46chain 'K' and (resid 83 through 114 )
47X-RAY DIFFRACTION47chain 'L' and (resid 28 through 38 )
48X-RAY DIFFRACTION48chain 'L' and (resid 39 through 48 )
49X-RAY DIFFRACTION49chain 'L' and (resid 49 through 58 )
50X-RAY DIFFRACTION50chain 'L' and (resid 59 through 70 )

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