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- PDB-8ukt: RNA polymerase II elongation complex with Fapy-dG lesion with AMP... -

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Basic information

Entry
Database: PDB / ID: 8ukt
TitleRNA polymerase II elongation complex with Fapy-dG lesion with AMP added
Components
  • (DNA-directed RNA polymerase II subunit ...) x 5
  • (DNA-directed RNA polymerases I, II, and III subunit ...) x 5
  • RNA
  • ntsDNA
  • tsDNA with Fapy-dG lesion
KeywordsTRANSCRIPTION/DNA/RNA / RNA polymerase II / elongation complex / Fapy-dG / DNA lesion / TRANSCRIPTION / AMP / TRANSCRIPTION-DNA-RNA complex
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 / TP53 Regulates Transcription of DNA Repair Genes / RNA Polymerase II Promoter Escape / RNA Polymerase II Transcription Pre-Initiation And Promoter Opening ...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 / 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 II transcription / RNA-templated transcription / termination of RNA polymerase III transcription / RNA Polymerase II Pre-transcription Events / Formation of TC-NER Pre-Incision Complex / termination of RNA polymerase I transcription / transcription initiation at RNA polymerase III promoter / RNA Polymerase I Promoter Escape / nucleolar large rRNA transcription by RNA polymerase I / Gap-filling DNA repair synthesis and ligation in TC-NER / maintenance of transcriptional fidelity during transcription elongation by RNA polymerase II / transcription initiation at RNA polymerase I promoter / transcription by RNA polymerase I / Estrogen-dependent gene expression / transcription by RNA polymerase III / Dual incision in TC-NER / transcription elongation by RNA polymerase I / RNA polymerase I complex / RNA polymerase III complex / transcription-coupled nucleotide-excision repair / RNA polymerase III activity / RNA polymerase II, core complex / tRNA transcription by RNA polymerase III / RNA polymerase I activity / translesion synthesis / RNA polymerase II activity / transcription elongation by RNA polymerase II / transcription initiation at RNA polymerase II promoter / ribonucleoside binding / DNA-directed 5'-3' RNA polymerase activity / cytoplasmic stress granule / DNA-directed RNA polymerase / peroxisome / ribosome biogenesis / transcription by RNA polymerase II / nucleic acid binding / protein dimerization activity / mRNA binding / nucleolus / mitochondrion / DNA binding / zinc ion binding / nucleoplasm / nucleus / metal ion binding / cytoplasm
Similarity search - Function
RNA polymerase II, heptapeptide repeat, eukaryotic / RNA polymerase Rpb1, domain 6 / RNA polymerase Rpb1, domain 6 / RNA polymerase Rpb1 C-terminal repeat / Eukaryotic RNA polymerase II heptapeptide repeat. / 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 II, heptapeptide repeat, eukaryotic / RNA polymerase Rpb1, domain 6 / RNA polymerase Rpb1, domain 6 / RNA polymerase Rpb1 C-terminal repeat / Eukaryotic RNA polymerase II heptapeptide repeat. / 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 4 / RNA polymerase Rpb2, domain 4 / RNA polymerase Rpb2, domain 5 / RNA polymerase Rpb2, domain 5 / DNA-directed RNA polymerase, M/15kDa subunit / RNA polymerases M/15 Kd subunit / RNA polymerase subunit 9 / 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 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, 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 Rpb11, 13-16kDa subunit, conserved site / DNA-directed RNA polymerase subunit Rpo5/Rpb5 / DNA-directed RNA polymerase subunit Rpo11 / RNA polymerases L / 13 to 16 Kd subunits signature. / 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, RBP11-like dimerisation domain / RNA polymerase Rpb3/Rpb11 dimerisation domain / RNA polymerase, subunit H/Rpb5 C-terminal / RNA polymerase subunit RPABC4/transcription elongation factor Spt4 / RPB5-like RNA polymerase subunit superfamily / RNA polymerase Rpb5, C-terminal domain / Zinc finger, TFIIS-type / Transcription factor S-II (TFIIS) / Zinc finger TFIIS-type profile. / C2C2 Zinc finger / 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. / RNA polymerase Rpb6 / RNA polymerase, subunit omega/Rpo6/RPB6 / RNA polymerase Rpb6 / RNA polymerase Rpb1, domain 3 superfamily / RNA polymerase Rpb1, clamp domain superfamily / RPB6/omega subunit-like superfamily / DNA-directed RNA polymerase, subunit beta-prime / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / RNA polymerase, alpha subunit / RNA polymerase Rpb1, domain 4 / RNA polymerase Rpb1, domain 2 / RNA polymerase Rpb1, domain 4 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / RNA polymerase, N-terminal / RNA polymerase Rpb1, funnel domain superfamily / RNA polymerase I subunit A N-terminus / RNA polymerase Rpb1, domain 5 / RNA polymerase Rpb1, domain 5 / DNA-directed RNA polymerase, insert domain / DNA-directed RNA polymerase, RpoA/D/Rpb3-type / RNA polymerase Rpb3/RpoA insert domain / RNA polymerase Rpb3/Rpb11 dimerisation domain / RNA polymerases D / DNA-directed RNA polymerase, insert domain superfamily / RNA polymerase, RBP11-like subunit / RNA polymerase Rpb2, domain 2 / RNA polymerase Rpb2, domain 2 / RNA polymerase, beta subunit, conserved site / RNA polymerase Rpb2, domain 7 / RNA polymerase Rpb2, domain 3 / RNA polymerase Rpb2, OB-fold / RNA polymerase Rpb2, domain 7 / RNA polymerase Rpb2, domain 3 / RNA polymerases beta chain signature. / DNA-directed RNA polymerase, subunit 2, hybrid-binding domain / DNA-directed RNA polymerase, subunit 2
Similarity search - Domain/homology
PYROPHOSPHATE 2- / 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 ...PYROPHOSPHATE 2- / 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
AuthorsHou, P. / Oh, J. / Wang, D.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)GM102362 United States
CitationJournal: J.Am.Chem.Soc. / Year: 2024
Title: Molecular Mechanism of RNA Polymerase II Transcriptional Mutagenesis by the Epimerizable DNA Lesion, Fapy·dG.
Authors: Gao, S. / Hou, P. / Oh, J. / Wang, D. / Greenberg, M.M.
History
DepositionOct 15, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 24, 2024Provider: 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: tsDNA with Fapy-dG lesion
N: ntsDNA
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
Polymers487,30913
Non-polymers72410
Water00
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)156.681, 221.393, 190.539
Angle α, β, γ (deg.)90.00, 97.67, 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 tsDNA with Fapy-dG lesion


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


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-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#15: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn
#16: Chemical ChemComp-POP / PYROPHOSPHATE 2-


Mass: 175.959 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: H2O7P2

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Details

Has ligand of interestY

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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: 3.36 Å3/Da / Density % sol: 63.4 %
Crystal growTemperature: 295 K / Method: vapor diffusion, hanging drop
Details: 390 mM ammonium phosphate (pH 6.0), 5 mM DTT, 5 mM dioxane, and 9-13% (w/v) PEG 6,000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 5.0.1 / Wavelength: 0.9774 Å
DetectorType: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Feb 25, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9774 Å / Relative weight: 1
ReflectionResolution: 3.58→47.75 Å / Num. obs: 75622 / % possible obs: 100 % / Redundancy: 7 % / CC1/2: 0.966 / Rmerge(I) obs: 0.581 / Rpim(I) all: 0.236 / Rrim(I) all: 0.627 / Χ2: 1.02 / Net I/σ(I): 4.8 / Num. measured all: 528303
Reflection shellResolution: 3.58→3.65 Å / % possible obs: 100 % / Redundancy: 6.8 % / Rmerge(I) obs: 3.668 / Num. measured all: 30534 / Num. unique obs: 4498 / CC1/2: 0.218 / Rpim(I) all: 1.519 / Rrim(I) all: 3.974 / Χ2: 1.01 / Net I/σ(I) obs: 0.6

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Processing

Software
NameVersionClassification
PHENIX(1.20.1_4487: ???)refinement
Aimlessdata scaling
XDSdata reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.6→47.75 Å / SU ML: 0.6 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 32.62 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2895 1962 2.64 %
Rwork0.2512 --
obs0.2522 74220 99.76 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.6→47.75 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms28022 973 18 0 29013
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00329633
X-RAY DIFFRACTIONf_angle_d0.68640246
X-RAY DIFFRACTIONf_dihedral_angle_d12.3434321
X-RAY DIFFRACTIONf_chiral_restr0.0454540
X-RAY DIFFRACTIONf_plane_restr0.0055046
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.6-3.690.36471370.34945088X-RAY DIFFRACTION99
3.69-3.790.37681390.33525129X-RAY DIFFRACTION100
3.79-3.90.38891400.32135136X-RAY DIFFRACTION100
3.9-4.030.36591400.31775154X-RAY DIFFRACTION100
4.03-4.170.37571400.28925142X-RAY DIFFRACTION100
4.17-4.340.33561400.26295169X-RAY DIFFRACTION100
4.34-4.540.31231410.24835158X-RAY DIFFRACTION100
4.54-4.770.28661400.24215131X-RAY DIFFRACTION100
4.77-5.070.24391400.22775178X-RAY DIFFRACTION100
5.07-5.460.26491400.24495179X-RAY DIFFRACTION100
5.46-6.010.3081420.25565170X-RAY DIFFRACTION100
6.01-6.880.30081400.25585187X-RAY DIFFRACTION100
6.88-8.660.22421420.2125200X-RAY DIFFRACTION100
8.66-47.750.21281410.19575237X-RAY DIFFRACTION100
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)
16.00241.20982.16828.49871.75510.99451.060.5633-0.963-1.0076-0.8939-1.5620.15190.5356-0.25151.78790.35020.18850.88450.05521.0914.659512.768838.1985
24.44894.65053.16984.89213.31672.2586-0.62210.1678-0.38170.204-0.5228-0.59070.21590.8021.01053.1841.2-0.38774.3157-0.38364.171857.45418.125475.4819
31.8855-2.68311.90584.0374-2.69411.9594-0.2395-0.56260.0035-0.4025-0.4924-0.4146-0.46120.65090.62362.2036-0.46190.15263.081-0.2493.336242.445514.131768.7801
42.8885-0.08274.5082.9960.5777.1458-0.3584-1.45482.23790.104-0.5109-1.2134-1.37040.29721.2021.749-0.5511-0.18831.6441-0.15921.380921.70266.723943.4297
50.42120.28930.50440.19440.34280.6023-0.0625-0.355-1.21090.33910.5306-0.06560.7268-0.3052-0.3374.2092-0.059-0.45591.76990.71412.313415.560722.823530.5999
60.6838-0.3829-0.89013.9549-1.14031.8605-0.3704-0.75291.05211.0727-0.20290.1390.0979-1.14590.46763.02720.06420.10043.659-0.71593.308146.022811.157269.5189
72.238-1.02260.24243.34480.1882.15140.37750.17840.7184-0.7232-0.1297-0.7336-0.10241.4509-0.14120.7184-0.43050.1551.95520.32661.281150.45016.857928.0207
80.67450.4518-0.30580.2835-0.26191.634-0.2391-0.67990.8842-0.0821-0.35920.0064-0.26741.07030.57021.1754-0.2207-0.28081.7004-0.10021.72563.26577.36851.7415
94.93281.06260.80042.17880.69352.07-0.29410.55741.1139-0.6405-0.00440.0079-1.54440.64230.28191.1486-0.3319-0.33671.18270.30681.989546.129321.76932.74
102.15080.09660.77521.20240.36410.78920.357-0.0696-0.05040.1233-0.07720.07870.57140.1696-0.1961.0417-0.0483-0.2570.44530.09650.59845.828-20.296235.709
110.1870.0833-0.04690.0333-0.13621.2810.12-0.3002-0.16080.37830.0121-0.11480.36270.0983-0.13961.3096-0.1957-0.21770.64010.12380.72986.0377-15.05367.0572
121.3391.79080.48164.9819-0.71673.4484-0.00540.0797-0.0570.02540.15480.6140.45620.4135-0.17691.69860.4173-0.33660.90910.13490.831418.7841-44.667462.0516
130.28590.09480.61712.1412.65885.1823-0.2750.05190.125-0.02460.24370.35730.17140.24240.07411.2501-0.0834-0.26550.7946-0.04770.828823.2112-12.516472.1437
141.24991.39421.32336.13984.13073.07030.0139-0.16760.40811.46720.1401-0.17770.06290.2421-0.17712.0512-0.0294-0.34660.9958-0.02850.924929.65735.8961100.2835
151.4088-0.8186-0.58440.88880.72465.955-0.09520.10270.08080.2797-0.0668-0.2922-0.77171.08250.11850.745-0.1922-0.18880.82260.14960.640534.0637-11.726556.1813
160.75520.60390.17941.269-0.11311.57810.00090.05760.4221-0.0280.14080.08-0.53180.3018-0.16342.2272-0.24070.04810.6118-0.02390.83565.00439.459143.9585
174.30350.1833-1.22861.0785-0.54433.4297-0.0494-0.03860.07510.2476-0.0596-0.2392-0.14660.2360.06991.7398-0.5085-0.08540.8791-0.30121.0631.181837.924378.7322
182.084-1.170.27941.66890.9261.27210.53060.37620.00710.7750.3956-1.14080.20050.4828-0.41592.111-0.8387-0.10390.9986-0.24250.628722.807438.526470.9349
195.04652.91111.39479.08351.61513.26280.28950.0353-0.5189-0.73930.2152-2.58650.63540.9521-0.36231.1855-0.04880.16660.8493-0.08420.966419.286139.175337.9737
201.39440.03210.75061.68590.12213.69430.0727-0.44650.3170.31990.0726-0.1293-1.0619-0.3629-0.10221.4053-0.0147-0.00310.5822-0.0560.6528-4.042831.919866.4153
210.8029-0.3131-0.14410.7668-0.05841.6060.15320.11810.14960.0411-0.1481-0.2036-0.38970.2019-0.01260.8124-0.2051-0.04460.46930.03620.52764.40814.390331.1093
224.94442.8039-2.05024.0848-2.73963.86310.065-0.334-0.70440.2437-0.5376-0.0089-0.2989-0.43220.3660.4065-0.1593-0.08541.0558-0.0380.5993-34.6498-13.066327.1561
232.35280.5386-0.77492.29282.77744.8152-0.1040.42890.1993-0.2109-0.17710.4097-0.82610.1370.25351.02420.2091-0.20940.89350.08670.5396-27.3416.590912.6672
241.02360.01480.55663.9265-0.72014.23460.2973-0.139-0.2494-0.3363-0.01430.35320.4622-0.5253-0.30680.6561-0.0599-0.21550.681-0.08370.6328-27.5142-3.143233.6581
257.1264-0.5797-0.33044.54086.19318.63330.1785-0.53230.4111.1996-0.2727-0.52071.9695-1.4708-0.02821.1429-0.2782-0.04961.5698-0.16781.1854-38.6865-21.782849.4912
262.2439-0.39270.93555.6217-2.70777.9710.79120.40410.0128-0.92360.16790.37961.5645-0.58970.06520.2338-0.323-0.00490.88980.07540.7625-30.837-19.220320.6231
270.2455-0.55670.38521.64270.39535.53410.2816-0.3127-0.27010.1497-0.17961.12760.90610.166-0.12780.4783-0.2815-0.12042.02220.07731.365645.746-22.238291.6805
284.3417-0.12341.33131.6722-1.24251.27890.0453-0.59450.08820.3473-0.2049-0.213-0.17220.37330.22981.41640.1851-1.13382.733-0.10941.418448.8195-17.4592104.5189
292.3454-2.0025-1.74344.84556.18058.3287-0.4299-1.61840.47140.98032.1664-1.4954-0.04571.0157-1.52461.05720.2783-0.04922.7573-0.26661.37856.9661-28.337683.6204
303.10653.8314-1.5386.89311.43176.041.2224-0.56811.2490.414-0.7443-0.810.58331.2274-0.47851.0225-0.0032-0.06332.8676-0.34961.390360.9067-11.439486.0513
311.756-0.7393-1.54982.81771.01553.7506-0.23-0.51330.0952-0.53880.1250.205-0.230.78070.10221.31580.1381-0.3961.2560.01650.745145.9142-22.514969.0499
323.45120.184.30053.4371-1.62816.35520.5271.8750.1554-1.3424-1.7063-1.06550.43551.85541.16911.70331.2352-0.34692.6930.03520.971651.4411-30.573637.1236
334.9036-0.0713.66192.6570.8353.2429-0.73570.10980.1781-0.047-0.0458-0.28831.63320.81290.66161.28310.35930.04331.15720.27150.673830.6412-33.596634.8479
347.61641.95651.30997.8775-1.04658.579-0.43980.1377-0.2941-0.85930.1476-0.56641.4846-0.56590.17261.39080.1891-0.18241.081-0.29460.867320.1838-36.462618.6202
357.27430.2447-2.03524.692.04863.17510.1688-0.7251-1.5855-0.1922-0.44230.67040.56930.00560.07572.10410.2504-0.36520.92210.16220.893322.8409-37.57926.7868
364.39174.194-1.3387.1218-4.5194.86620.34020.8805-0.1932-0.7820.009-0.6458-0.2721-0.2063-0.17470.7790.10470.3351.38130.00750.580538.2708-31.860436.2155
374.2519-4.1927-0.70895.26781.65859.5429-1.2258-0.0371-1.16130.6246-0.87440.41830.7198-0.00851.72111.05230.29980.13291.0918-0.06820.845541.5695-33.01340.1173
388.3999-0.0608-4.29394.82-0.62033.3819-0.22310.9699-2.3536-0.717-0.91871.03691.2022-0.06471.03262.0290.2065-0.19120.6182-0.20191.009428.3243-40.892136.7197
395.5347-0.71480.0926.29461.15093.3395-0.2765-0.82560.08011.3915-0.0523-0.05930.3045-0.23720.30481.189-0.51840.03741.13420.36651.407-23.1125-42.503165.2526
406.93881.4377-2.48015.8015-1.73258.32740.1509-1.5231-0.45060.8563-0.8339-0.26631.3417-0.510.59091.5452-0.5809-0.0960.8490.07921.2996-24.6577-42.095967.649
413.4615-2.4480.47974.6036-1.4436.8637-0.16191.1181-0.095-1.6583-0.35550.07670.09240.84210.68941.311-0.768-0.00020.82040.03920.991-21.9667-48.901849.9633
423.36922.2627-1.62485.5652-2.71331.9924-0.19240.33190.1113-0.65750.2704-0.08770.0653-0.09860.11491.7001-1.10970.27730.83440.1871.5046-30.021-50.434246.8729
431.72990.27390.17411.40590.52320.9580.0579-0.2889-0.42110.64290.0486-0.16270.0966-0.03150.42582.1061-0.756-0.28041.13241.01381.3399-12.8736-46.06160.2182
442.0842-0.44161.05070.28470.32742.0973-0.0022-0.7671-1.07890.5049-0.2523-0.03710.6679-0.09560.02890.8921-1.02630.01711.07470.80551.2681-12.5845-46.682666.836
450.0093-0.0391-0.02220.15970.08280.04310.3147-0.0814-1.20042.25010.22391.71950.3972-2.0331-0.38431.6302-0.3320.20212.12141.23842.1635-11.7284-55.40362.341
466.11320.661-6.50255.0392-1.17937.9919-0.62090.8768-0.33020.6548-0.23310.49531.039-0.77030.33211.4685-0.52170.62850.97540.30510.8797-26.3187-48.306357.6308
471.75741.3498-1.06956.1617-3.96353.3497-0.54330.2959-0.6126-0.70090.0488-1.26890.0785-0.15810.38862.0311-0.4417-0.29721.008-0.33781.273334.960840.8268102.7598
488.0331.26815.44473.15761.76453.93630.6689-0.6535-0.02730.3251-0.3754-0.3565-0.5481-0.1703-0.26721.21050.0290.16670.9267-0.09160.56577.530126.778791.6933
496.183-1.9452-5.79968.6933.56868.8903-1.0586-1.05160.16231.00370.5224-0.9627-1.757-0.56270.20541.68120.2747-0.21631.2486-0.15760.73012.449322.809694.6997
500.6614-0.00390.43071.5280.10630.64950.0741-0.1016-0.2095-0.08170.11450.1309-0.488-0.3465-0.11580.25180.20740.56931.0837-0.02640.0954-25.33476.125329.974
516.3414-2.2969-0.50972.7221-1.21585.5661-0.0767-0.18020.37880.26630.0230.4297-0.78-1.3922-0.22770.38880.28160.39510.5949-0.34091.0451-35.037117.572734.2299
522.25421.1787-0.4173.7735-0.13462.3457-0.1622-0.1622-0.22520.15420.0020.5237-0.3532-0.5858-0.7368-0.26860.34110.56710.8159-0.06160.3012-27.534714.561535.623
533.3369-1.6396-0.38078.3504-3.57864.6946-1.20971.50630.2052-1.9732-0.54481.22311.5425-2.47121.50511.8507-0.1851-0.49591.6747-0.59061.7675-10.0366-9.41119.638
546.5841-7.89345.14559.4656-6.16934.0219-0.1890.41333.5956-1.4647-0.5891-3.1637-1.45130.19110.44141.45870.164-0.28960.502-0.18131.4746-12.3194-21.645713.6251
556.96592.7126-0.48435.65880.88382.06860.398-0.1667-0.95160.5889-0.03520.1580.4909-0.3424-0.08920.2452-0.3066-0.22310.65350.18150.7817-17.8338-31.533925.9565
567.67093.94180.74524.88450.00582.8753-0.76860.5669-1.6072-0.19890.8009-0.77050.0523-0.4685-0.07141.2061-0.4753-0.20170.92230.09860.9462-17.2058-32.944828.7295
574.7697-2.1566-0.39052.2518-0.56870.98980.45960.5442-0.6907-0.14320.10920.98530.5494-0.7601-0.03760.7087-0.7702-0.23811.2048-0.06261.2833-38.4334-24.030523.6105
584.14330.98684.827.0815-1.38076.5415-0.3683-1.84312.37451.19670.11031.5998-2.3734-1.85250.37692.30120.70710.45132.80620.47822.4517-7.021831.67799.7142
596.85594.04396.36522.39643.77065.9377-0.22710.21570.1456-0.1014-1.0362-0.06630.8331-0.93561.18912.6222-0.89370.46083.04170.71182.27211.160735.04476.3624
600.073-0.03420.00910.02240.00370.0111-0.3392-0.16530.6370.46410.33742.3605-1.8664-2.9946-0.13552.62190.93350.16922.6208-0.16521.3971-4.931540.103813.2351
613.13071.3395-1.40250.5855-0.58880.6364-0.54150.55340.51370.4097-0.482-0.8606-1.3421-0.00090.97461.3630.1646-0.40311.01720.33121.2105-8.419416.830911.2222
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 9 )
3X-RAY DIFFRACTION3chain 'T' and (resid 10 through 14 )
4X-RAY DIFFRACTION4chain 'T' and (resid 15 through 25 )
5X-RAY DIFFRACTION5chain 'T' and (resid 26 through 28 )
6X-RAY DIFFRACTION6chain 'N' and (resid 2 through 14 )
7X-RAY DIFFRACTION7chain 'A' and (resid 3 through 119 )
8X-RAY DIFFRACTION8chain 'A' and (resid 120 through 237 )
9X-RAY DIFFRACTION9chain 'A' and (resid 238 through 324 )
10X-RAY DIFFRACTION10chain 'A' and (resid 325 through 628 )
11X-RAY DIFFRACTION11chain 'A' and (resid 629 through 946 )
12X-RAY DIFFRACTION12chain 'A' and (resid 947 through 1038 )
13X-RAY DIFFRACTION13chain 'A' and (resid 1039 through 1154 )
14X-RAY DIFFRACTION14chain 'A' and (resid 1155 through 1317 )
15X-RAY DIFFRACTION15chain 'A' and (resid 1318 through 1446 )
16X-RAY DIFFRACTION16chain 'B' and (resid 20 through 242 )
17X-RAY DIFFRACTION17chain 'B' and (resid 243 through 345 )
18X-RAY DIFFRACTION18chain 'B' and (resid 346 through 408 )
19X-RAY DIFFRACTION19chain 'B' and (resid 409 through 487 )
20X-RAY DIFFRACTION20chain 'B' and (resid 488 through 763 )
21X-RAY DIFFRACTION21chain 'B' and (resid 764 through 1221 )
22X-RAY DIFFRACTION22chain 'C' and (resid 2 through 51 )
23X-RAY DIFFRACTION23chain 'C' and (resid 52 through 139 )
24X-RAY DIFFRACTION24chain 'C' and (resid 140 through 200 )
25X-RAY DIFFRACTION25chain 'C' and (resid 201 through 227 )
26X-RAY DIFFRACTION26chain 'C' and (resid 228 through 268 )
27X-RAY DIFFRACTION27chain 'E' and (resid 4 through 38 )
28X-RAY DIFFRACTION28chain 'E' and (resid 39 through 54 )
29X-RAY DIFFRACTION29chain 'E' and (resid 55 through 78 )
30X-RAY DIFFRACTION30chain 'E' and (resid 79 through 124 )
31X-RAY DIFFRACTION31chain 'E' and (resid 125 through 215 )
32X-RAY DIFFRACTION32chain 'F' and (resid 69 through 73 )
33X-RAY DIFFRACTION33chain 'F' and (resid 74 through 102 )
34X-RAY DIFFRACTION34chain 'F' and (resid 103 through 116 )
35X-RAY DIFFRACTION35chain 'F' and (resid 117 through 132 )
36X-RAY DIFFRACTION36chain 'F' and (resid 133 through 137 )
37X-RAY DIFFRACTION37chain 'F' and (resid 138 through 147 )
38X-RAY DIFFRACTION38chain 'F' and (resid 148 through 154 )
39X-RAY DIFFRACTION39chain 'H' and (resid 2 through 22 )
40X-RAY DIFFRACTION40chain 'H' and (resid 23 through 53 )
41X-RAY DIFFRACTION41chain 'H' and (resid 54 through 82 )
42X-RAY DIFFRACTION42chain 'H' and (resid 83 through 94 )
43X-RAY DIFFRACTION43chain 'H' and (resid 95 through 106 )
44X-RAY DIFFRACTION44chain 'H' and (resid 107 through 126 )
45X-RAY DIFFRACTION45chain 'H' and (resid 127 through 139 )
46X-RAY DIFFRACTION46chain 'H' and (resid 140 through 146 )
47X-RAY DIFFRACTION47chain 'I' and (resid 2 through 42 )
48X-RAY DIFFRACTION48chain 'I' and (resid 43 through 74 )
49X-RAY DIFFRACTION49chain 'I' and (resid 75 through 119 )
50X-RAY DIFFRACTION50chain 'J' and (resid 1 through 14 )
51X-RAY DIFFRACTION51chain 'J' and (resid 15 through 28 )
52X-RAY DIFFRACTION52chain 'J' and (resid 29 through 65 )
53X-RAY DIFFRACTION53chain 'K' and (resid 1 through 10 )
54X-RAY DIFFRACTION54chain 'K' and (resid 11 through 18 )
55X-RAY DIFFRACTION55chain 'K' and (resid 19 through 52 )
56X-RAY DIFFRACTION56chain 'K' and (resid 53 through 82 )
57X-RAY DIFFRACTION57chain 'K' and (resid 83 through 114 )
58X-RAY DIFFRACTION58chain 'L' and (resid 28 through 38 )
59X-RAY DIFFRACTION59chain 'L' and (resid 39 through 48 )
60X-RAY DIFFRACTION60chain 'L' and (resid 49 through 53 )
61X-RAY DIFFRACTION61chain 'L' and (resid 54 through 70 )

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