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- PDB-9n5e: RNA polymerase II elongation complex with 8-oxoG at +1 site, AMPC... -

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Basic information

Entry
Database: PDB / ID: 9n5e
TitleRNA polymerase II elongation complex with 8-oxoG at +1 site, AMPCPP in E-site
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
DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER / 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 ...DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER / 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: 3.75 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

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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)488,03323
Polymers486,98013
Non-polymers1,05310
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)164.718, 222.926, 193.285
Angle α, β, γ (deg.)90.00, 99.20, 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-APC / DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER / ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE


Mass: 505.208 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C11H18N5O12P3 / Feature type: SUBJECT OF INVESTIGATION / Comment: AMP-CPP, energy-carrying molecule analogue*YM

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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: 3.59 Å3/Da / Density % sol: 65.77 %
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→48.96 Å / Num. obs: 79511 / % possible obs: 99.9 % / Redundancy: 7.7 % / CC1/2: 0.984 / Rmerge(I) obs: 0.574 / Rpim(I) all: 0.222 / Rrim(I) all: 0.616 / Χ2: 1.05 / Net I/σ(I): 4.1 / Num. measured all: 608331
Reflection shellResolution: 3.6→3.67 Å / % possible obs: 99.7 % / Redundancy: 7.6 % / Rmerge(I) obs: 4.804 / Num. measured all: 34279 / Num. unique obs: 4502 / CC1/2: 0.355 / Rpim(I) all: 1.862 / Rrim(I) all: 5.154 / Χ2: 1.14 / Net I/σ(I) obs: 0.6

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Processing

Software
NameVersionClassification
PHENIX(1.21.2_5419: ???)refinement
Aimlessdata scaling
XDSdata reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.75→48.96 Å / SU ML: 0.71 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 34.58 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2912 1989 2.86 %
Rwork0.2485 --
obs0.2498 69594 98.86 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.75→48.96 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27955 986 9 0 28950
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00329570
X-RAY DIFFRACTIONf_angle_d0.61740172
X-RAY DIFFRACTIONf_dihedral_angle_d17.45511262
X-RAY DIFFRACTIONf_chiral_restr0.0424537
X-RAY DIFFRACTIONf_plane_restr0.0055032
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.75-3.840.47641390.39594688X-RAY DIFFRACTION96
3.84-3.950.40841280.3914442X-RAY DIFFRACTION92
3.95-4.060.40121420.3184820X-RAY DIFFRACTION99
4.06-4.190.3461440.28914872X-RAY DIFFRACTION100
4.19-4.340.29411430.27424832X-RAY DIFFRACTION100
4.34-4.520.31141410.25414851X-RAY DIFFRACTION100
4.52-4.720.27031410.23824862X-RAY DIFFRACTION100
4.72-4.970.30441440.23554892X-RAY DIFFRACTION100
4.97-5.280.25881440.24114869X-RAY DIFFRACTION100
5.28-5.690.36091440.26114865X-RAY DIFFRACTION100
5.69-6.260.32971440.26014884X-RAY DIFFRACTION100
6.26-7.170.33861440.26174892X-RAY DIFFRACTION100
7.17-9.020.20381450.20164901X-RAY DIFFRACTION100
9.02-48.960.21671460.18894935X-RAY DIFFRACTION99
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.65910.8292.03124.5795-0.15541.8001-0.05941.0313-0.4746-1.83720.2814-1.82560.12161.05350.09041.4962-0.17330.75311.4824-0.08221.300514.331113.036139.14
21.63672.83530.98956.7194.34356.31120.25520.21421.2706-0.1997-0.2707-1.7895-1.23891.6765-0.35882.0496-0.11170.62262.4851-0.45974.218849.622312.355373.6511
32.397-1.7893-0.93666.3513-1.74991.6755-0.9524-0.12661.2558-0.4684-0.8799-0.9817-1.43750.8211.94132.6725-0.1739-0.29061.16170.12791.3819.546110.995141.6706
40.7058-0.25060.62720.1487-0.5121.95030.5746-1.26941.86580.8172-0.76370.3782-0.8680.16830.19171.3159-0.12410.72772.3692-0.32343.13245.172111.759771.2887
52.25510.06150.12290.7122-0.06131.33550.18780.22970.54820.0506-0.0275-0.46580.22570.7777-0.01031.68520.0243-0.46850.9350.11561.176536.64321.410734.7083
60.0852-0.5643-0.2344-0.0019-0.22130.26880.2733-0.242-0.12290.4415-0.08960.00270.3434-0.0648-0.19352.4176-0.2002-0.55690.80950.16280.85190.1263-17.769163.2256
70.6792-0.06050.46161.1450.59841.9401-0.0678-0.10890.06950.08390.09050.1191-0.1580.14430.02552.09570.0896-0.49030.76730.02170.87626.1501-14.215475.8355
81.601-0.2499-0.05031.38630.01882.041-0.00680.31750.3535-0.0968-0.0584-0.1233-0.10890.0784-0.02281.6803-0.1832-0.11720.6350.16950.93471.32443.638641.3759
92.9131.73273.29650.87271.48415.23090.3191-0.0971-0.14930.43180.25950.01490.06860.1391-0.07742.15670.0035-0.33420.5478-0.27980.798920.092731.959964.6959
101.4192-0.37762.21111.1389-0.29753.60880.19430.0860.23780.7768-0.0721-0.42320.29390.4125-0.02481.7523-0.2004-0.28340.7014-0.09211.047422.616439.560463.8463
111.64640.92090.80272.13-0.38882.88230.3233-0.47980.10740.91760.1012-0.12730.2804-0.3296-0.37781.52480.078-0.16380.6851-0.00660.7043-5.327830.656965.6313
121.02850.35770.07230.8077-0.07931.14310.11920.1512-0.00430.3157-0.0406-0.2173-0.03380.1452-0.00920.4899-0.1114-0.00750.64620.07360.60064.49684.469631.1841
137.70251.9398-1.28183.76190.1282.13910.0849-0.8096-0.16771.1731-0.59530.7381.078-0.93880.00210.9257-0.6972-0.04990.91410.27220.4041-38.6606-16.623830.8626
142.06261.902-0.45271.7783-0.2910.3818-0.07680.5641-0.538-0.64830.0594-0.78320.0042-0.23910.40770.21370.29480.33830.67740.09980.3569-20.69247.122915.6212
151.83120.4121-0.49122.39530.97650.8463-0.18280.5927-0.0484-0.68240.12030.50380.52260.40790.15281.6362-0.0097-0.23271.34380.18940.6361-24.71571.521210.6648
161.3862-0.5318-0.26016.3853-1.08760.91240.16370.7489-0.0822-1.233-0.00661.14950.0622-0.68710.7390.33060.2540.09430.80350.05330.5428-29.01839.950216.7785
171.93560.211-0.99863.68711.4671.1924-0.47860.06310.19240.7578-0.49440.3525-1.8834-0.15320.33592.3791-0.3667-0.40421.26230.35361.0503-34.4201-14.989751.4217
181.0108-0.66320.47362.1599-1.15060.73120.37060.06980.08470.1844-0.06690.3350.0176-0.2806-0.34491.7927-0.2757-0.48791.1320.19830.9633-33.3123-21.614429.4795
194.1381-1.0651-2.42143.16672.66696.6558-0.6496-0.4337-0.10280.76240.4314-0.06990.4172.81860.06672.25210.1091-0.71821.81510.06011.22249.3049-22.205593.608
200.98310.10620.11280.0428-0.03860.145-0.5709-1.05511.56561.69230.9182-1.5829-0.2412.1936-0.07952.3919-0.1821-0.57932.8065-0.43521.776460.3031-9.91587.522
210.8947-0.11310.61382.0430.94835.8672-0.4882-0.45430.39190.02630.5155-0.4813-0.36991.05240.76992.57930.3693-1.34561.00840.05810.917345.4409-21.823870.5418
220.99730.09550.07792.8962-1.63022.30010.26730.2208-0.33310.8176-0.3362-1.22190.10190.18550.00552.34480.3625-0.57270.7747-0.19481.65940.2853-36.694542.2084
230.36850.35180.46960.35060.29943.002-0.22760.11170.18950.38760.04060.0685-0.44110.60670.26412.49040.3687-0.53230.8390.05140.751326.039-29.018930.1457
245.08631.63392.35138.63140.38361.3115-0.31241.142-0.0268-0.84060.58670.0646-1.3624-0.07820.08481.95960.224-0.46361.6978-0.2860.860520.2758-35.797319.16
252.197-1.40880.88251.8454-2.123.45550.79850.3462-0.4371-0.350.44140.0671-0.0916-0.4729-1.05111.97770.2312-0.33550.9238-0.29130.954319.2009-35.034927.2928
265.4313-5.3251-1.69165.8886-0.77139.4086-0.61550.3667-1.89280.0229-0.62750.3630.4041-0.48690.95052.31630.3754-0.11151.2763-0.07891.159727.5566-40.183528.5532
273.84383.6008-0.44384.64322.04584.820.12351.6127-0.7674-1.41070.0502-0.1276-0.3828-0.1694-0.27242.3060.2584-0.17761.221-0.25450.781838.2971-31.205737.4772
282.1866-1.799-2.26391.80721.57432.5973-0.0967-0.2392-0.18230.33720.7888-1.67720.2780.8067-0.57541.85340.6957-0.50041.1937-0.58441.441844.6029-27.54645.3018
298.2697-5.1024-1.56694.6514-1.45874.21490.2509-0.16470.3226-0.50110.88830.11760.06580.471-0.76022.06730.23670.28130.8312-0.23010.816139.4069-35.783238.7644
303.3411-4.37743.55355.7365-4.6433.7938-0.6390.5304-0.8597-0.60040.1299-0.23761.8986-0.03820.27111.96330.39860.14711.1729-0.00160.584928.4813-40.449337.806
310.145-0.02940.55150.0015-0.06361.7148-0.1053-0.5212-0.38321.1447-0.38331.39650.2663-0.5133-0.06950.9973-0.79120.26981.01320.49441.5183-23.7491-41.82965.8446
324.7393.6094-5.06063.778-3.26899.3281-0.915-1.1954-0.0407-0.2006-0.456-0.9232-0.10730.00131.28620.9961-0.0949-0.20920.59460.13351.5248-26.0582-43.061767.4036
330.85850.5708-0.55945.4259-4.08323.12570.8508-0.08210.0719-1.3766-0.25221.02970.49560.19130.36491.5231-0.6028-0.32131.31340.28361.4361-22.4183-48.746850.2059
345.10563.1618-1.35128.09230.44551.1126-0.73260.4797-0.2308-1.16520.35760.3616-0.01240.27430.18061.7248-1.1961-0.29680.86080.63431.7398-27.8804-48.422249.019
354.44051.7155-2.13355.31560.06712.3880.3724-0.9319-0.82521.5916-0.203-0.38210.15330.33380.82392.1142-0.9403-0.23961.33510.71031.3135-11.4588-47.228265.9775
364.5698-0.85591.70093.5091-1.451.30570.372-1.7216-2.6547-0.02010.3677-0.26041.2393-0.8602-0.17182.4982-0.7521-0.44341.64950.4081.7479-18.1901-53.342660.1573
374.17710.8105-0.7961.2779-0.87570.57760.6511-0.8038-0.91250.1834-0.26240.02510.79830.4511-0.40842.4957-0.1826-0.50650.9869-0.27281.050930.593337.6465103.6299
384.08382.45930.65511.90080.09030.4083-0.3455-0.76770.1995-0.256-0.4839-0.1604-1.34-0.57680.34462.22880.15690.01561.237-0.33781.1052-4.395128.511593.122
397.0932-0.5769-3.43075.8983-1.51318.3116-0.85-1.69250.34621.03740.066-0.8781-0.68760.8360.61312.11010.2168-0.44061.3201-0.11181.07010.867122.35695.0128
403.8913-0.65871.08072.0092-1.98381.99061.2001-0.5641-0.3508-0.6032-0.74590.32480.844-0.40330.04660.7079-0.04940.03820.92030.1630.3523-25.90126.58230.3171
417.1778-3.4242-2.83246.9465-1.66682.83710.33191.1631-0.2842-1.6883-0.27831.52480.6895-1.2447-0.14281.0552-0.5249-0.48841.23590.00821.1803-35.244217.757633.9612
420.1980.32760.58871.11240.81651.877-0.0325-0.53880.66070.4141-0.13120.9764-0.4563-0.6992-0.1790.58580.35950.29231.3825-0.43590.9225-38.746314.910141.8017
431.7518-1.2237-0.76690.99960.09451.75470.28060.36620.13010.00010.09620.00860.042-0.36520.31980.48980.58110.15351.1738-0.17480.6386-30.1965.912238.4815
441.0156-0.80270.13910.72840.09110.51880.16430.00390.6053-0.0018-0.0278-0.0529-0.0309-0.07740.60660.1074-0.32210.28740.3010.32820.8719-19.425624.897929.2237
453.53872.4564-0.23973.85421.09461.6811-0.0346-0.0017-0.3954-0.2756-0.4739-0.49670.9072-0.04110.55191.651-0.2379-0.52191.17610.06440.9232-11.041-22.913420.0222
466.0553-0.3586-1.35051.4689-1.34931.6865-0.28580.2277-1.16730.03070.06780.4621-0.1372-0.5004-0.19772.0086-0.4162-0.82560.93050.03890.9559-18.7879-30.702627.8296
470.30710.7322-0.37682.4639-2.00022.16930.7741-0.067-0.18490.04770.60780.9450.7531-0.5918-0.46441.163-0.6255-0.42471.1270.12111.2598-38.6507-23.912723.214
489.75084.0078-2.15668.4382-7.5439.45390.7177-0.77832.39720.7030.2604-0.493-2.57460.1375-1.17462.1884-0.0124-1.14311-0.07162.9659-5.71330.489310.069
495.55745.5782.86379.17960.04395.7996-1.2069-1.19340.5153-0.341-0.59670.16920.35950.19291.43082.3355-0.8875-0.14042.16340.76242.5305-7.033934.07418.8405
500.4110.21710.05380.585-0.06141.01920.02760.05160.07060.1775-0.0496-0.1838-0.26310.11750.01472.7139-1.19780.46993.9357-0.48382.92692.822736.9198.4529
516.0712-0.082-5.42882.6290.88945.1074-0.0078-0.6460.66570.9770.71793.1362-1.3147-3.1917-0.60322.574-0.40260.57633.0066-1.06494.8933-6.222140.67212.3631
527.5044-3.21696.23453.7485-3.70155.6254-0.5715-1.34890.02751.12160.36140.3831-1.78510.09970.30182.9150.5033-0.63692.65920.5941.1702-2.903933.959616.2798
535.20143.4168-4.00263.4698-1.75584.0183-0.10070.8561-0.2376-1.10620.0531.19970.8202-0.7876-0.04251.4749-0.0032-0.43140.6070.0861.169-7.198720.75267.794
546.81956.2069-4.57745.7054-3.88574.6142-1.20791.1794-0.234-1.78160.2275-0.14090.4436-0.67410.96782.27110.3716-0.24632.04290.01030.7657-11.276710.7988.7489
554.0202-1.53213.5854.0575-5.22837.4923-0.1046-0.05920.1369-0.1233-0.1695-0.1129-0.57550.99510.27412.06030.0321-0.30431.03380.06560.5066-15.39312.723617.4041
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 2 through 14 )
5X-RAY DIFFRACTION5chain 'A' and (resid 3 through 525 )
6X-RAY DIFFRACTION6chain 'A' and (resid 526 through 925 )
7X-RAY DIFFRACTION7chain 'A' and (resid 926 through 1446 )
8X-RAY DIFFRACTION8chain 'B' and (resid 20 through 192 )
9X-RAY DIFFRACTION9chain 'B' and (resid 193 through 289 )
10X-RAY DIFFRACTION10chain 'B' and (resid 290 through 487 )
11X-RAY DIFFRACTION11chain 'B' and (resid 488 through 784 )
12X-RAY DIFFRACTION12chain 'B' and (resid 785 through 1221 )
13X-RAY DIFFRACTION13chain 'C' and (resid 2 through 38 )
14X-RAY DIFFRACTION14chain 'C' and (resid 39 through 59 )
15X-RAY DIFFRACTION15chain 'C' and (resid 60 through 104 )
16X-RAY DIFFRACTION16chain 'C' and (resid 105 through 176 )
17X-RAY DIFFRACTION17chain 'C' and (resid 177 through 209 )
18X-RAY DIFFRACTION18chain 'C' and (resid 210 through 268 )
19X-RAY DIFFRACTION19chain 'E' and (resid 3 through 82 )
20X-RAY DIFFRACTION20chain 'E' and (resid 83 through 123 )
21X-RAY DIFFRACTION21chain 'E' and (resid 124 through 215 )
22X-RAY DIFFRACTION22chain 'F' and (resid 69 through 86 )
23X-RAY DIFFRACTION23chain 'F' and (resid 87 through 102 )
24X-RAY DIFFRACTION24chain 'F' and (resid 103 through 116 )
25X-RAY DIFFRACTION25chain 'F' and (resid 117 through 126 )
26X-RAY DIFFRACTION26chain 'F' and (resid 127 through 132 )
27X-RAY DIFFRACTION27chain 'F' and (resid 133 through 137 )
28X-RAY DIFFRACTION28chain 'F' and (resid 138 through 142 )
29X-RAY DIFFRACTION29chain 'F' and (resid 143 through 147 )
30X-RAY DIFFRACTION30chain 'F' and (resid 148 through 154 )
31X-RAY DIFFRACTION31chain 'H' and (resid 2 through 30 )
32X-RAY DIFFRACTION32chain 'H' and (resid 31 through 53 )
33X-RAY DIFFRACTION33chain 'H' and (resid 54 through 82 )
34X-RAY DIFFRACTION34chain 'H' and (resid 83 through 99 )
35X-RAY DIFFRACTION35chain 'H' and (resid 100 through 126 )
36X-RAY DIFFRACTION36chain 'H' and (resid 127 through 146 )
37X-RAY DIFFRACTION37chain 'I' and (resid 2 through 52 )
38X-RAY DIFFRACTION38chain 'I' and (resid 53 through 79 )
39X-RAY DIFFRACTION39chain 'I' and (resid 80 through 119 )
40X-RAY DIFFRACTION40chain 'J' and (resid 1 through 14 )
41X-RAY DIFFRACTION41chain 'J' and (resid 15 through 27 )
42X-RAY DIFFRACTION42chain 'J' and (resid 28 through 38 )
43X-RAY DIFFRACTION43chain 'J' and (resid 39 through 52 )
44X-RAY DIFFRACTION44chain 'J' and (resid 53 through 65 )
45X-RAY DIFFRACTION45chain 'K' and (resid 1 through 29 )
46X-RAY DIFFRACTION46chain 'K' and (resid 30 through 82 )
47X-RAY DIFFRACTION47chain 'K' and (resid 83 through 114 )
48X-RAY DIFFRACTION48chain 'L' and (resid 28 through 32 )
49X-RAY DIFFRACTION49chain 'L' and (resid 33 through 42 )
50X-RAY DIFFRACTION50chain 'L' and (resid 43 through 47 )
51X-RAY DIFFRACTION51chain 'L' and (resid 48 through 52 )
52X-RAY DIFFRACTION52chain 'L' and (resid 53 through 57 )
53X-RAY DIFFRACTION53chain 'L' and (resid 58 through 62 )
54X-RAY DIFFRACTION54chain 'L' and (resid 63 through 67 )
55X-RAY DIFFRACTION55chain 'L' and (resid 68 through 70 )

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