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- PDB-9n5c: RNA polymerase II elongation complex with 8-oxoG at +1 site, CMPC... -

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Basic information

Entry
Database: PDB / ID: 9n5c
TitleRNA polymerase II elongation complex with 8-oxoG at +1 site, CMPCPP-bound
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 / transcription initiation at RNA polymerase I promoter / nucleolar large rRNA transcription by RNA polymerase I / Gap-filling DNA repair synthesis and ligation in TC-NER / 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 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
Similarity search - Domain/homology
Chem-2TM / 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 ...Chem-2TM / 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)488,00923
Polymers486,98013
Non-polymers1,02910
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)162.638, 222.985, 192.256
Angle α, β, γ (deg.)90.00, 98.55, 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: 2934.831 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 , 3 types, 10 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
#16: Chemical ChemComp-2TM / 5'-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]methyl}phosphoryl]cytidine / CMPcPP


Mass: 481.184 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C10H18N3O13P3 / Feature type: SUBJECT OF INVESTIGATION

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Details

Has ligand of interestY
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: 3.54 Å3/Da / Density % sol: 65.25 %
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: 8.2.2 / Wavelength: 0.984 Å
DetectorType: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Nov 11, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.984 Å / Relative weight: 1
ReflectionResolution: 3.53→48.77 Å / Num. obs: 82990 / % possible obs: 99.9 % / Redundancy: 7.7 % / CC1/2: 0.985 / Rmerge(I) obs: 0.514 / Rpim(I) all: 0.199 / Rrim(I) all: 0.551 / Χ2: 1.03 / Net I/σ(I): 5.2 / Num. measured all: 636204
Reflection shellResolution: 3.53→3.6 Å / % possible obs: 99.9 % / Redundancy: 7.7 % / Rmerge(I) obs: 5.842 / Num. measured all: 34852 / Num. unique obs: 4521 / CC1/2: 0.234 / Rpim(I) all: 2.249 / Rrim(I) all: 6.262 / Χ2: 1.04 / Net I/σ(I) obs: 0.5

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Processing

Software
NameVersionClassification
PHENIX(1.19.2_4158: ???)refinement
Aimlessdata scaling
XDSdata reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.6→48.77 Å / SU ML: 0.55 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 35.54 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2973 1877 2.41 %
Rwork0.2522 --
obs0.2533 77929 99.5 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.6→48.77 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27971 1037 38 0 29046
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00329675
X-RAY DIFFRACTIONf_angle_d0.69940329
X-RAY DIFFRACTIONf_dihedral_angle_d19.5944342
X-RAY DIFFRACTIONf_chiral_restr0.0454553
X-RAY DIFFRACTIONf_plane_restr0.015040
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.6-3.70.43131440.38115761X-RAY DIFFRACTION98
3.7-3.810.38591440.35565776X-RAY DIFFRACTION99
3.81-3.930.40611430.34575826X-RAY DIFFRACTION99
3.93-4.070.33211450.30725835X-RAY DIFFRACTION100
4.07-4.230.31361420.27225798X-RAY DIFFRACTION100
4.23-4.420.31571450.25475873X-RAY DIFFRACTION100
4.42-4.660.26041430.24295876X-RAY DIFFRACTION100
4.66-4.950.29751450.23455857X-RAY DIFFRACTION100
4.95-5.330.32071450.24695866X-RAY DIFFRACTION100
5.33-5.870.31421450.26125873X-RAY DIFFRACTION100
5.87-6.710.32321440.26685883X-RAY DIFFRACTION100
6.71-8.450.31871460.22315904X-RAY DIFFRACTION100
8.45-48.770.19831460.18865924X-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)
14.75442.15062.59322.3512-0.47053.4534-0.24061.113-0.0034-0.91560.0699-1.46780.34460.71230.2221.0708-0.0110.530.853-0.13440.905214.736612.987538.7221
2-0.0001-0.0096-0.02550.48221.5875.1556-0.04140.14780.04850.12510.457-0.7184-0.46611.0491-0.41651.9638-0.21420.1652.4566-0.2412.837754.598612.792278.2122
30.7043-0.5372-0.80220.51160.71880.9908-0.5203-0.1660.68470.3919-0.0544-1.2073-0.86660.48050.65331.9593-0.3354-0.58890.94820.0041.232222.623112.004244.226
42.14141.71982.93781.512.01944.683-0.5207-1.2887-0.08490.3409-0.4430.38530.20060.42920.93720.8896-0.13530.5031.7748-0.08611.88847.792611.433572.5402
51.17020.2587-0.08210.7079-0.16021.45890.0670.22720.3719-0.1564-0.0368-0.33540.03710.90140.0410.9483-0.126-0.15671.11990.13291.133451.845311.083838.5801
60.99440.08440.26550.58980.17410.52630.3001-0.0976-0.13220.1215-0.00740.23660.76270.0185-0.10681.9996-0.1659-0.60320.43030.25960.60331.2876-18.105545.5004
70.3778-0.16760.390.4785-0.08770.52990.4591-0.3907-0.04840.2586-0.06620.10070.42490.11870.18112.64260.1138-0.8030.44230.41470.41911.0665-18.051666.9077
80.3818-0.09140.63141.04460.49241.3726-0.0677-0.19520.12180.55090.06720.10870.08730.1531-0.02011.98810.0217-0.53410.71950.01860.878526.6958-12.722475.5483
91.25470.58810.45020.74160.08810.5691-0.11330.28820.6394-0.1030.09560.0867-0.04270.17780.01771.3798-0.07960.01760.47070.13250.933.505144.194741.7252
100.8579-0.38141.88960.3684-0.70684.557-0.5731-0.20170.77180.7260.1668-0.3052-0.940.56110.50371.7093-0.1391-0.27610.6905-0.13840.90258.247132.268751.1821
112.32110.33771.00640.37450.25441.77730.1349-0.1870.18830.60690.1006-0.29190.50450.1589-0.22431.6007-0.136-0.4020.6551-0.18661.049827.519238.251377.7526
120.26120.1934-0.12830.5864-0.1760.9893-0.02350.09520.01630.1679-0.135-0.2618-0.21030.44580.14341.46040.0383-0.3350.4474-0.00870.895911.659833.394147.8853
131.16870.2950.68971.59170.52251.3221-0.0056-0.13660.18371.4950.3761-0.50420.0994-0.2239-0.0678-0.0974-0.19930.24110.35140.10990.4298-5.88220.200646.791
141.4384-0.36580.11721.05490.06811.1958-0.0570.32130.21370.02650.0428-0.30490.33690.2662-0.0180.7261-0.0159-0.21010.42670.0520.564818.8436-4.257833.3358
151.5248-0.7328-0.88553.1932-0.36921.0673-0.0114-0.07060.07790.01850.12420.34790.0532-0.060.00630.3711-0.56640.2510.90030.23140.8105-42.98-16.553231.5438
162.19241.8073-0.0743.99710.14420.86970.3280.3655-0.32390.0905-0.07490.06530.44310.2414-0.10731.52170.3442-0.32860.70680.0430.3932-22.66070.562821.0246
170.2546-0.0809-0.17270.15390.22090.3219-0.1080.330.04850.4333-0.45930.02140.2346-0.06790.14592.2258-0.0179-0.09041.32910.19660.3881-27.2049-6.06489.0744
182.10790.11440.36350.9976-0.01421.97890.35110.74120.0019-0.3137-0.10080.53670.255-0.522-0.26671.27570.1122-0.26830.79790.0980.6449-28.11289.4714.7452
192.45960.86710.03713.4224-0.19120.0148-0.0187-0.6256-0.10510.0102-0.42890.1753-0.6550.47280.34712.4677-0.2982-0.43141.06920.21451.0329-31.7961-16.888749.4602
200.9160.32820.0861.3103-0.4261.27110.0925-0.0566-0.2150.17220.02130.39510.163-0.3844-0.12181.6047-0.2583-0.34290.99820.15120.8361-34.1321-19.478835.015
213.65990.3888-0.00721.6384-1.17783.4628-0.0573-0.72-0.2537-0.36490.28490.37351.25130.4522-0.25741.2971-0.1622-0.48211.30410.15311.035745.0429-21.421993.3843
220.9788-0.2992-1.13710.12570.39921.57060.2125-0.3767-0.05790.1217-0.1551-0.2132-0.47490.325-0.04852.21320.2038-0.60342.1369-0.31461.179554.2364-20.721193.2167
23-0.0013-0.0017-0.00380.0021-0.00290.00130.6788-0.57540.35740.32020.3184-0.50710.04311.1191-0.82711.53430.0124-0.47372.0391-0.38331.609861.5497-10.529385.685
241.8475-0.4850.21542.00911.26443.5622-0.2093-0.4325-0.1196-0.2570.09340.0211-0.13350.57610.07061.45050.0822-0.4960.8016-0.03120.782545.9287-21.817770.0894
250.64171.3032-0.55783.2488-0.74491.2058-0.4547-0.238-0.9195-0.03350.0212-1.00290.28480.28920.30931.13340.3759-0.25920.85130.00290.822240.4349-36.705941.9495
261.52410.75132.08571.71620.43227.3835-0.43240.14980.1122-0.31530.1413-0.13830.35990.30390.18610.37270.08190.14090.94860.05270.379226.1359-28.969929.8594
273.1051-0.29490.6692.8944-0.12741.2807-0.37710.792-0.1522-0.43670.23190.32530.0066-0.20120.13241.6278-0.0031-0.47621.2154-0.29870.654920.3682-35.942219.1906
284.3875-1.53653.00580.5429-1.12493.52970.11190.0676-0.462-0.17120.35020.06420.0115-0.2284-0.46751.8920.1587-0.31860.7786-0.17540.934727.1644-35.418830.142
290.0085-0.0650.06240.4459-0.42160.395-0.25150.2468-0.3610.2490.1668-0.16310.02020.2248-0.04380.7570.37430.29990.9498-0.24310.839841.7591-32.410341.1555
303.76220.3420.82975.1911-5.90957.1248-0.09960.8554-1.5112-0.6799-0.22150.14841.07910.13520.34091.33010.2433-0.19620.3949-0.18640.82428.5992-40.474737.5946
311.72440.9271-0.85240.8587-1.18382.13220.2057-0.21870.41220.3484-0.06070.13790.135-0.1642-0.16611.2379-0.45080.46141.1350.70571.6991-24.0487-48.777666.1714
323.91232.06320.55854.22232.24931.2986-0.85120.07180.22840.6631-0.65510.1696-0.04290.02721.19231.4885-0.8196-0.15931.31520.23341.1671-22.1413-33.671666.2273
331.04850.3177-0.21172.1422-2.0823.4388-0.206-0.5316-0.49090.02720.29730.1984-0.2885-0.2932-0.0321.2291-0.1447-0.5270.6250.1721.6176-25.6502-42.799267.5902
341.0687-0.67530.15081.6904-2.65375.22890.13410.06010.0291-0.5014-0.4682-0.37220.38680.41560.33811.8049-0.7644-0.28331.00890.44471.4377-21.5913-49.110951.3189
352.47040.0982-0.50722.2114-1.17780.7111-0.32810.7528-0.0824-0.96050.52340.11260.3504-0.3387-0.21061.5812-0.82370.14730.91050.37641.6054-28.7956-50.286943.0457
361.05250.337-0.82982.6591-1.17491.8399-0.0921-0.4103-0.65630.0165-0.06530.02840.06180.22660.20941.4716-0.7115-0.29420.90640.67581.2424-14.5025-46.696363.6527
377.4343-0.7719-0.25995.07912.68871.4271-0.2281-0.3773-0.9797-0.00270.09480.38810.86090.10450.15611.9774-0.7762-0.44761.24760.49911.8686-12.1365-55.363862.195
383.55443.606-3.10056.8925-2.58852.80210.1370.54050.0540.0535-0.34530.4684-0.057-0.49150.22391.4574-0.0782-0.14871.58130.57521.4155-26.9349-47.741757.7276
391.68271.361-0.67173.6729-0.2271.5364-0.01030.1788-0.61060.22040.2315-0.51920.45160.157-0.33972.4157-0.2558-0.64741.1264-0.42751.040433.966541.161104.1941
401.65630.23951.79730.0820.30892.02750.1033-0.8257-0.3970.19970.2058-0.18230.4384-0.1986-0.26591.89840.1161-0.29630.91430.03110.9344.547327.298794.0909
414.60770.789-0.76656.4022-0.39626.74380.3156-1.0063-0.02260.256-0.3918-0.9129-0.2892-0.92520.08752.13510.5094-0.38871.4722-0.29110.98132.138422.574894.5265
420.78940.49-0.38460.43380.00080.68320.01160.25760.0837-0.2628-0.0786-0.15940.03020.0726-0.14290.18730.08550.21310.5186-0.08490.3288-25.48496.632130.293
432.61421.08491.84843.93750.58811.31380.22660.0830.19020.0716-0.12460.2974-0.2736-0.73050.20630.3280.09630.37140.3715-0.01550.6636-35.343217.858834.428
447.7281.3759-1.37986.59882.18358.9075-0.0044-0.30170.3139-0.401-0.35830.2933-0.633-0.75670.1480.9616-0.10760.45170.7312-0.13040.5086-38.015113.931941.4945
451.1879-0.4259-0.35390.56050.10740.5311-0.1226-0.1561-0.0790.1357-0.02340.22510.0448-0.0698-0.1644-0.2069-0.08830.15270.57940.01690.2393-24.17815.330433.8667
460.06840.14970.30330.38710.75111.4662-0.09480.2497-0.0127-0.00790.0542-0.1420.3876-0.12750.05371.2478-0.1151-0.42770.68160.09880.8762-8.7232-8.671520.2829
472.55531.2182.78562.1708-0.75685.77110.11180.0796-0.0867-0.58410.0424-0.88370.13940.6476-0.10251.32930.2432-0.47430.9281-0.24071.1898-12.7357-20.006214.15
484.45621.2592-0.43341.5527-0.00222.2820.1187-0.5589-0.55370.2691-0.3685-0.02850.30.06910.15510.1772-0.4117-0.00280.58670.10660.7506-10.8976-38.807824.8523
492.82662.7157-1.71932.6076-1.63231.34550.2064-0.29850.08840.15810.19050.1316-0.0792-0.0830.19940.0817-0.14950.01640.76850.0045-0.0435-15.1292-27.295722.9012
502.27343.33391.12864.89681.63940.56750.4281-0.5971-0.73010.7526-0.36150.1098-0.3464-0.0818-0.03421.2484-0.1465-0.4020.82430.12521.0043-24.9527-28.314330.1677
510.54170.9113-0.72144.3634-1.37091.00130.03630.0396-0.2323-0.24660.10760.6440.1477-0.49760.01781.5641-0.7125-0.61510.7859-0.04050.9856-16.4359-28.944230.4568
524.17522.4740.48296.54321.2932.44790.16040.0617-0.74010.2078-0.17780.31820.2841-0.21420.11391.5555-0.7479-0.42510.9219-0.16341.1673-17.9019-37.513726.8772
530.30960.5971-0.07011.1634-0.17540.15180.12160.08780.017-0.03880.22980.59720.049-0.17870.37590.1134-0.6966-0.0941.0072-0.15710.7406-38.3867-24.03923.6059
540.98240.62331.51431.69810.80522.3514-0.1159-0.41160.67930.06590.29890.2696-0.7770.2972-0.24222.614-0.3289-0.19832.02020.1722.9545-3.774535.29939.2417
552.00013.69485.90014.9453-2.22358.7294-0.6391-1.02791.36190.69730.03961.2363-2.6155-1.43660.59892.54170.4294-0.72392.22430.28911.1831-2.21133.302615.7052
565.68067.1353-2.94388.9696-3.70161.53-0.51540.51830.085-1.16330.1886-0.58910.2038-0.04720.34191.7341-0.2484-0.37210.94790.16430.8814-10.547712.419810.2053
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'R' and (resid 1 through 9 )
2X-RAY DIFFRACTION2chain 'T' and (resid 3 through 12 )
3X-RAY DIFFRACTION3chain 'T' and (resid 13 through 28 )
4X-RAY DIFFRACTION4chain 'N' and (resid 2 through 16 )
5X-RAY DIFFRACTION5chain 'A' and (resid 3 through 347 )
6X-RAY DIFFRACTION6chain 'A' and (resid 348 through 736 )
7X-RAY DIFFRACTION7chain 'A' and (resid 737 through 946 )
8X-RAY DIFFRACTION8chain 'A' and (resid 947 through 1446 )
9X-RAY DIFFRACTION9chain 'B' and (resid 20 through 179 )
10X-RAY DIFFRACTION10chain 'B' and (resid 180 through 251 )
11X-RAY DIFFRACTION11chain 'B' and (resid 252 through 408 )
12X-RAY DIFFRACTION12chain 'B' and (resid 409 through 560 )
13X-RAY DIFFRACTION13chain 'B' and (resid 561 through 1051 )
14X-RAY DIFFRACTION14chain 'B' and (resid 1052 through 1221 )
15X-RAY DIFFRACTION15chain 'C' and (resid 2 through 26 )
16X-RAY DIFFRACTION16chain 'C' and (resid 27 through 69 )
17X-RAY DIFFRACTION17chain 'C' and (resid 70 through 89 )
18X-RAY DIFFRACTION18chain 'C' and (resid 90 through 175 )
19X-RAY DIFFRACTION19chain 'C' and (resid 176 through 194 )
20X-RAY DIFFRACTION20chain 'C' and (resid 195 through 268 )
21X-RAY DIFFRACTION21chain 'E' and (resid 3 through 38 )
22X-RAY DIFFRACTION22chain 'E' and (resid 39 through 89 )
23X-RAY DIFFRACTION23chain 'E' and (resid 90 through 123 )
24X-RAY DIFFRACTION24chain 'E' and (resid 124 through 215 )
25X-RAY DIFFRACTION25chain 'F' and (resid 69 through 86 )
26X-RAY DIFFRACTION26chain 'F' and (resid 87 through 102 )
27X-RAY DIFFRACTION27chain 'F' and (resid 103 through 116 )
28X-RAY DIFFRACTION28chain 'F' and (resid 117 through 137 )
29X-RAY DIFFRACTION29chain 'F' and (resid 138 through 147 )
30X-RAY DIFFRACTION30chain 'F' and (resid 148 through 154 )
31X-RAY DIFFRACTION31chain 'H' and (resid 2 through 16 )
32X-RAY DIFFRACTION32chain 'H' and (resid 17 through 30 )
33X-RAY DIFFRACTION33chain 'H' and (resid 31 through 53 )
34X-RAY DIFFRACTION34chain 'H' and (resid 54 through 81 )
35X-RAY DIFFRACTION35chain 'H' and (resid 82 through 91 )
36X-RAY DIFFRACTION36chain 'H' and (resid 92 through 127 )
37X-RAY DIFFRACTION37chain 'H' and (resid 128 through 140 )
38X-RAY DIFFRACTION38chain 'H' and (resid 141 through 146 )
39X-RAY DIFFRACTION39chain 'I' and (resid 2 through 42 )
40X-RAY DIFFRACTION40chain 'I' and (resid 43 through 79 )
41X-RAY DIFFRACTION41chain 'I' and (resid 80 through 119 )
42X-RAY DIFFRACTION42chain 'J' and (resid 1 through 14 )
43X-RAY DIFFRACTION43chain 'J' and (resid 15 through 28 )
44X-RAY DIFFRACTION44chain 'J' and (resid 29 through 39 )
45X-RAY DIFFRACTION45chain 'J' and (resid 40 through 65 )
46X-RAY DIFFRACTION46chain 'K' and (resid 1 through 9 )
47X-RAY DIFFRACTION47chain 'K' and (resid 10 through 18 )
48X-RAY DIFFRACTION48chain 'K' and (resid 19 through 29 )
49X-RAY DIFFRACTION49chain 'K' and (resid 30 through 39 )
50X-RAY DIFFRACTION50chain 'K' and (resid 40 through 52 )
51X-RAY DIFFRACTION51chain 'K' and (resid 53 through 69 )
52X-RAY DIFFRACTION52chain 'K' and (resid 70 through 82 )
53X-RAY DIFFRACTION53chain 'K' and (resid 83 through 114 )
54X-RAY DIFFRACTION54chain 'L' and (resid 28 through 52 )
55X-RAY DIFFRACTION55chain 'L' and (resid 53 through 57 )
56X-RAY DIFFRACTION56chain 'L' and (resid 58 through 70 )

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