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- PDB-8uku: RNA polymerase II elongation complex with Fapy-dG lesion with CMP... -

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Basic information

Entry
Database: PDB / ID: 8uku
TitleRNA polymerase II elongation complex with Fapy-dG lesion with CMP 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
KeywordsTRANSCRIPTION/DNA/RNA / RNA polymerase II / elongation complex / Fapy-dG / DNA lesion / TRANSCRIPTION / CMP / 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
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)488,00923
Polymers487,28513
Non-polymers72410
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)166.103, 224.009, 192.541
Angle α, β, γ (deg.)90.00, 99.98, 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: 3240.012 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


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-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-POP / PYROPHOSPHATE 2-


Mass: 175.959 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: H2O7P2 / Feature type: SUBJECT OF INVESTIGATION

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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: 3.62 Å3/Da / Density % sol: 66.02 %
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: 5.0.3 / Wavelength: 0.97648 Å
DetectorType: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Jun 16, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97648 Å / Relative weight: 1
ReflectionResolution: 3.51→49.24 Å / Num. obs: 85895 / % possible obs: 99.4 % / Redundancy: 7 % / CC1/2: 0.991 / Rmerge(I) obs: 0.389 / Rpim(I) all: 0.158 / Rrim(I) all: 0.42 / Χ2: 1.04 / Net I/σ(I): 6.1 / Num. measured all: 599066
Reflection shellResolution: 3.51→3.57 Å / % possible obs: 98.7 % / Redundancy: 6.7 % / Rmerge(I) obs: 4.735 / Num. measured all: 30258 / Num. unique obs: 4532 / CC1/2: 0.215 / Rpim(I) all: 1.971 / Rrim(I) all: 5.14 / Χ2: 1 / Net I/σ(I) obs: 0.5

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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→49.24 Å / SU ML: 0.56 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 37.75 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.3015 1997 2.52 %
Rwork0.2576 --
obs0.2588 79243 98.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.6→49.24 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms28002 971 18 0 28991
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00429608
X-RAY DIFFRACTIONf_angle_d0.77940208
X-RAY DIFFRACTIONf_dihedral_angle_d12.7024317
X-RAY DIFFRACTIONf_chiral_restr0.054537
X-RAY DIFFRACTIONf_plane_restr0.0065040
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.6-3.690.40151340.37175189X-RAY DIFFRACTION93
3.69-3.790.43061420.35745491X-RAY DIFFRACTION99
3.79-3.90.37821440.34965535X-RAY DIFFRACTION99
3.9-4.030.40591440.32245537X-RAY DIFFRACTION100
4.03-4.170.31771430.29185552X-RAY DIFFRACTION100
4.17-4.340.36681440.27525530X-RAY DIFFRACTION99
4.34-4.540.32291420.25895525X-RAY DIFFRACTION100
4.54-4.770.28831430.24575550X-RAY DIFFRACTION100
4.77-5.070.30681440.25085553X-RAY DIFFRACTION100
5.07-5.460.3451400.26215422X-RAY DIFFRACTION98
5.46-6.010.31081440.26655595X-RAY DIFFRACTION100
6.01-6.880.37311440.26475573X-RAY DIFFRACTION100
6.88-8.660.23331450.22385624X-RAY DIFFRACTION100
8.66-49.240.21061440.25570X-RAY DIFFRACTION98
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)
11.44450.32210.28623.91311.19622.30650.4827-0.24080.20710.3616-0.15250.24130.4674-0.6913-0.27181.875-0.0421-0.20380.73160.08180.697-10.069532.931169.3184
21.1517-0.32720.11241.14070.06650.93850.05470.25430.10050.07130.0309-0.21410.1580.0441-0.11570.8841-0.1746-0.1610.5210.06480.54933.43064.9431.8587
31.5338-0.13821.65110.59350.45634.77450.73720.3995-0.79360.28250.22070.28391.8521-0.31840.2457-0.2408-0.04780.44860.85350.12530.3705-29.8074-0.828622.3384
41.45830.4177-0.4930.8753-0.60095.354-0.4796-0.40440.32680.8307-0.08940.1699-0.5885-1.2310.60392.2002-0.3551-0.52931.42360.24391.2638-39.3414-17.789842.9025
53.03941.5865-0.13740.9931-0.1183.40260.96140.6397-0.1959-0.7347-0.7520.14860.85160.3547-0.17992.0581-0.4065-0.51081.26880.39780.8036-28.5964-23.146516.2343
62.5393-0.14410.49122.2657-0.18165.3232-0.3653-0.01830.2090.6927-0.02140.07590.72370.84150.34013.1032-0.0425-1.39511.24240.27191.840843.257-21.760393.8637
70.00950.01060.00930.03490.00090.00550.17460.52960.1519-0.78590.4238-0.2925-0.65210.7204-0.55793.2794-0.223-0.32892.16540.19561.358346.6064-16.603106.5187
82.38810.25180.9335.23162.33162.8336-0.9416-0.79920.94710.7065-0.1834-0.4262-0.37791.10850.89631.66620.4945-0.32732.0954-0.06941.410154.6782-27.115285.9939
90.00460.02020.00120.01540.0058-0.00070.0044-0.45430.56060.87550.1268-0.7624-0.32361.0738-0.0712.66560.0415-0.85272.9182-0.23022.072757.8627-11.219689.4023
101.6998-0.4855-0.08751.29030.8523.8335-0.4036-0.42750.01030.23550.2051-0.4928-0.39180.67450.15832.64040.1771-0.99050.83670.00961.341244.675-20.74371.7874
110.28590.22531.25590.17520.92816.27010.224-0.0601-0.301-0.1562-0.2183-1.1212-0.03710.31930.04832.26330.501-0.38091.91410.3571.804146.406-36.186841.6642
120.84040.82651.47415.6476-2.08155.18490.68040.7114-0.5193-0.20720.2807-0.33730.19940.12-0.76962.32570.4108-0.34521.1849-0.1541.053430.9587-36.711244.11
135.53290.2289-4.14765.49542.97267.097-0.2831-0.18080.18050.27620.3435-0.1182-0.30950.5878-0.03551.9239-0.015-0.32061.10130.03020.883725.2968-28.825730.3624
149.74951.95812.02563.39391.30815.1526-0.04481.4459-0.6911-0.9394-0.09610.24660.1887-0.15270.18942.05290.056-0.31321.0401-0.21110.885320.9908-36.392723.9838
153.83455.96371.65449.38682.18172.0759-0.00190.7160.3759-0.9092-0.3142-0.4473-0.66070.56780.27511.6020.22490.2721.56330.09970.879937.098-31.134337.8987
161.1027-1.5276-1.44842.3422.19872.16110.4460.1235-0.6719-0.010.6684-0.1979-0.46680.4781-1.01612.20430.5405-0.42790.9002-0.16861.19340.5391-32.159241.9506
173.94844.6879-3.83345.567-4.55243.722-0.10070.3055-0.91130.0689-0.19980.02570.64360.25120.30321.59220.3314-0.4130.799-0.13551.424327.3642-40.093937.952
184.0905-3.7705-5.25083.71684.11889.604-0.1279-0.3298-0.17810.87450.6648-0.23240.9239-0.0622-0.40321.7164-0.4754-0.18621.29090.632.191-25.3741-48.992765.3277
193.10331.1365-0.68017.7521-2.39086.4227-0.2531-0.5338-0.94090.1274-0.30330.0878-0.1501-0.22630.38661.4956-0.6611-0.01780.68030.24921.1474-25.9228-39.469866.2398
201.65461.4179-1.52972.4849-2.73063.7711-0.4310.4319-0.6597-1.28390.0526-0.25280.421-0.17110.36272.367-0.9387-0.37570.97210.07071.2843-23.0269-48.708649.2855
213.27693.144-0.58986.4243-0.86060.9944-0.61170.8067-0.3422-1.15380.57530.79930.7789-0.668-0.12821.8902-1.0579-0.19191.03570.73651.6249-28.313-47.817848.9714
228.3175-0.67342.45895.7539-0.95259.9597-0.2294-1.2406-0.34390.00610.78860.62941.2777-1.0563-0.61351.3038-0.4367-0.04861.38120.25780.7653-9.256-48.017566.3139
234.841.4581-2.07512.94841.53043.76110.1477-0.6079-0.64150.4966-0.0803-0.08080.7130.07170.21051.2426-0.6895-0.19491.09630.66630.6245-14.6834-46.301865.5964
240.00040.0005-0.0035-0.0004-0.00480.01230.316-0.1938-1.09390.8040.6521.31130.1498-1.1151-0.83922.2753-0.73670.14391.76920.14462.76-13.9007-55.323962.1612
252.0298-1.31470.46244.40390.93923.5692-0.17870.4108-0.34440.398-0.28421.18940.3853-0.22860.43562.1964-0.39410.1980.93990.20091.2221-27.7209-47.980657.1371
263.27312.25791.0636.0225-0.62131.22470.12770.5561-0.09260.52-0.2660.33760.46140.05010.08222.2686-0.1216-0.3091.4792-0.39120.822227.331243.676298.7566
275.56953.92890.54073.0921.39453.1665-0.1134-0.3989-0.7694-0.39710.787-0.27420.93860.2214-0.47061.01550.0966-0.07750.5712-0.020.742730.152535.4143104.8722
282.9898-0.41880.21823.8125-0.17514.302-0.3005-1.65310.30250.40980.6942-0.17030.1602-0.1747-0.39242.26560.312-0.18291.4788-0.15750.8735-2.600625.409192.9473
291.0546-0.16230.85091.63751.04151.5378-0.65640.74711.53550.4914-0.1924-0.6509-1.39570.91930.80462.76230.3348-1.16252.83450.91262.17992.780317.6108103.1616
300.05820.00930.27190.31620.07771.22180.03270.31110.181-0.30070.23070.0088-0.33370.141-0.15380.4167-0.18450.54060.72470.49560.2797-26.2746.561529.6883
313.85143.66381.00554.32833.48719.54740.63811.00820.346-0.8415-0.59931.6916-0.975-1.8265-0.08370.92150.4653-0.06290.7849-0.18531.0126-35.556817.494433.3388
322.95151.70820.72661.8213-1.04992.7660.2313-0.62240.54410.38930.13040.8868-0.2467-0.89990.2242-0.22850.30850.39510.7438-0.05080.4714-32.446710.770538.5582
333.75030.16620.65123.67120.45371.5131-0.0580.21940.2944-0.27690.1015-0.3345-0.18130.3023-0.16280.1781-0.17030.28050.78470.12950.461-18.775227.549726.8067
341.6398-0.1481-2.94266.58040.47385.2877-0.74460.00681.176-0.0748-0.5331-0.0002-0.1469-0.79341.06521.13640.1997-0.66151.65340.18591.3477-10.4735-9.090919.8819
354.24935.53930.12128.1716-1.78775.98040.02260.51670.6842-0.6921-0.1763-0.8428-0.8924-0.21240.13591.7955-0.1876-0.51891.26840.11681.2243-12.8146-20.942713.623
363.09521.8832-0.22724.6896-0.24962.0436-0.0970.2544-0.5829-0.13750.0812-0.0456-0.3009-0.3350.02711.1693-0.6639-0.340.78150.0050.9725-18.2524-31.759527.0926
370.9171-0.64890.16232.6666-0.30250.04420.0284-0.2282-0.18810.19910.09170.85610.0936-0.2215-0.08040.3332-0.6740.02351.1050.04050.7728-38.8336-23.808522.8462
380.4869-0.12441.10480.0398-0.27222.52080.1506-0.65410.948-0.06980.2280.1484-1.2643-0.2033-0.33663.4377-0.0545-0.7492.11860.08583.5073-7.58932.823310.8309
395.9782.00941.19762.2311-0.41990.722-0.06230.8537-0.1711-0.50010.0927-0.2068-0.0346-0.36-0.06833.332-0.5921-0.3453.45450.64772.71661.427736.07026.8766
402.787-3.32612.56164.0765-3.27322.7914-0.9282-3.1097-0.31440.17380.79521.75370.1518-3.04760.14972.8863-0.0303-0.21743.4162-0.07883.4549-5.809140.155212.2129
412.01750.0668-0.28855.14255.31995.702-0.3877-0.150.1914-0.20730.19350.632-0.5794-0.01590.2352.6234-0.0539-0.47381.11780.35080.8893-2.279731.331914.1784
421.95231.8862-2.22261.8207-2.14222.5229-0.66540.63710.3054-0.85240.65540.00850.1469-0.1899-0.00542.4675-0.2035-0.69911.22810.3061.6726-11.717711.493510.3771
438.22783.30692.71662.43512.0491.73950.49391.66880.58280.529-0.0138-0.78370.62730.1338-0.47341.8512-0.05430.03851.22080.28141.318813.354113.351939.2405
440.89320.87941.16020.86321.14071.5037-0.0915-0.03790.6775-0.02830.4901-0.5692-0.24640.6422-0.34632.22470.92770.74563.48720.29753.951555.31979.195378.1606
454.7107-4.53663.14124.3738-3.01812.0962-0.79960.12520.56560.7489-0.0744-0.1175-0.7336-0.18470.77832.83220.1417-0.59551.8811-0.05412.657440.38814.361770.871
467.76870.52661.06215.7520.96948.4738-1.0392-1.14890.46890.8007-1.2156-2.105-1.20570.87452.16912.2114-0.383-0.45781.37640.47391.519.84037.468745.0151
470.4051-0.0317-0.13390.15080.16970.2202-0.08720.0422-0.0515-0.06920.09070.0867-0.17920.1907-0.00884.333-0.1836-0.95881.84740.36021.426914.47223.191131.7577
480.0358-0.19630.32272.197-2.39413.1594-0.5704-1.02030.87460.2505-0.79990.5839-0.2016-0.95021.30262.316-0.202-0.09282.7634-0.46372.344443.94211.457671.6682
492.66490.37580.38891.59690.14273.27350.5971-0.02260.06480.1512-0.4091-0.73150.46371.1705-0.06791.2409-0.125-0.25511.01430.21751.254754.26278.934341.6251
504.05861.49230.83531.96340.89290.44750.1710.20180.4871-0.31310.3335-0.75030.23010.3174-0.14282.066-0.1207-0.6650.88980.22621.241938.274610.351537.0075
511.96240.1871-0.02431.0121-1.00171.43690.4203-0.05320.07890.4510.2134-0.41360.66940.13320.28662.3836-0.1417-0.79880.55040.15590.70162.7724-22.355836.04
520.2695-0.2811-0.13051.0594-0.06640.05260.224-0.359-0.1710.43310.0286-0.06470.3768-0.0714-0.21522.607-0.2443-0.71480.76460.18930.91623.9244-15.108767.387
530.0301-0.0149-0.08343.8433-2.04264.2090.1292-0.0493-0.09690.09380.03080.91230.22930.3966-0.13172.64690.0294-1.15810.9113-0.03030.935118.6744-43.197761.9734
541.03721.54260.36392.8538-0.48641.43930.07310.00730.08780.33860.05360.4714-0.0246-0.5971-0.20562.45010.2051-0.82230.89320.02270.976718.218-24.087764.6967
551.6409-0.29320.19234.13382.86552.0973-0.0635-0.3539-0.17791.4399-0.50960.3184-0.21420.030.51713.0150.108-0.45970.917-0.15521.184626.736511.7176107.8259
560.3739-0.76260.2742.56551.03431.8315-0.3325-0.23820.1189-0.64260.21010.2854-0.4893-0.15230.05272.7393-0.0665-0.49240.8287-0.04970.989324.4733-2.054492.4821
570.2526-0.2102-0.45150.05520.14212.9639-0.072-0.20340.27020.8475-0.036-0.6932-0.9070.68740.20652.492-0.2802-0.72030.87490.11691.060932.264-11.379857.9988
582.30221.063-0.13660.9272-0.3751.6007-0.08470.26721.1042-0.05580.13110.0584-0.03170.0466-0.05592.0546-0.1739-0.30290.70670.21021.06261.294143.788241.1326
591.59321.15851.97280.73541.31013.1582-0.0851-0.02980.0362-0.36610.274-0.0236-0.07190.0482-0.0722.0949-0.1049-0.37720.6515-0.11821.02619.307233.593268.422
600.5904-0.47351.1790.6824-0.19693.2566-0.02160.03080.01160.54190.0899-0.5722-0.03290.3266-0.02612.2549-0.242-0.58690.8421-0.12091.154423.148541.175264.019
611.08770.08580.37691.81180.33812.49150.1872-0.07470.12960.09810.09-0.1247-0.16230.4064-0.22762.0849-0.0562-0.45080.6570.00340.94675.041829.455956.7827
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'B' and (resid 571 through 763 )
2X-RAY DIFFRACTION2chain 'B' and (resid 764 through 1221 )
3X-RAY DIFFRACTION3chain 'C' and (resid 2 through 200 )
4X-RAY DIFFRACTION4chain 'C' and (resid 201 through 239 )
5X-RAY DIFFRACTION5chain 'C' and (resid 240 through 268 )
6X-RAY DIFFRACTION6chain 'E' and (resid 4 through 38 )
7X-RAY DIFFRACTION7chain 'E' and (resid 39 through 54 )
8X-RAY DIFFRACTION8chain 'E' and (resid 55 through 78 )
9X-RAY DIFFRACTION9chain 'E' and (resid 79 through 117 )
10X-RAY DIFFRACTION10chain 'E' and (resid 118 through 215 )
11X-RAY DIFFRACTION11chain 'F' and (resid 69 through 78 )
12X-RAY DIFFRACTION12chain 'F' and (resid 79 through 86 )
13X-RAY DIFFRACTION13chain 'F' and (resid 87 through 102 )
14X-RAY DIFFRACTION14chain 'F' and (resid 103 through 132 )
15X-RAY DIFFRACTION15chain 'F' and (resid 133 through 137 )
16X-RAY DIFFRACTION16chain 'F' and (resid 138 through 147 )
17X-RAY DIFFRACTION17chain 'F' and (resid 148 through 154 )
18X-RAY DIFFRACTION18chain 'H' and (resid 2 through 16 )
19X-RAY DIFFRACTION19chain 'H' and (resid 17 through 53 )
20X-RAY DIFFRACTION20chain 'H' and (resid 54 through 82 )
21X-RAY DIFFRACTION21chain 'H' and (resid 83 through 99 )
22X-RAY DIFFRACTION22chain 'H' and (resid 100 through 108 )
23X-RAY DIFFRACTION23chain 'H' and (resid 109 through 126 )
24X-RAY DIFFRACTION24chain 'H' and (resid 127 through 139 )
25X-RAY DIFFRACTION25chain 'H' and (resid 140 through 146 )
26X-RAY DIFFRACTION26chain 'I' and (resid 2 through 14 )
27X-RAY DIFFRACTION27chain 'I' and (resid 15 through 52 )
28X-RAY DIFFRACTION28chain 'I' and (resid 53 through 113 )
29X-RAY DIFFRACTION29chain 'I' and (resid 114 through 119 )
30X-RAY DIFFRACTION30chain 'J' and (resid 1 through 14 )
31X-RAY DIFFRACTION31chain 'J' and (resid 15 through 27 )
32X-RAY DIFFRACTION32chain 'J' and (resid 28 through 56 )
33X-RAY DIFFRACTION33chain 'J' and (resid 57 through 65 )
34X-RAY DIFFRACTION34chain 'K' and (resid 1 through 10 )
35X-RAY DIFFRACTION35chain 'K' and (resid 11 through 18 )
36X-RAY DIFFRACTION36chain 'K' and (resid 19 through 82 )
37X-RAY DIFFRACTION37chain 'K' and (resid 83 through 114 )
38X-RAY DIFFRACTION38chain 'L' and (resid 28 through 38 )
39X-RAY DIFFRACTION39chain 'L' and (resid 39 through 48 )
40X-RAY DIFFRACTION40chain 'L' and (resid 49 through 53 )
41X-RAY DIFFRACTION41chain 'L' and (resid 54 through 58 )
42X-RAY DIFFRACTION42chain 'L' and (resid 59 through 70 )
43X-RAY DIFFRACTION43chain 'R' and (resid 1 through 9 )
44X-RAY DIFFRACTION44chain 'T' and (resid 5 through 9 )
45X-RAY DIFFRACTION45chain 'T' and (resid 10 through 14 )
46X-RAY DIFFRACTION46chain 'T' and (resid 15 through 25 )
47X-RAY DIFFRACTION47chain 'T' and (resid 26 through 28 )
48X-RAY DIFFRACTION48chain 'N' and (resid 2 through 14 )
49X-RAY DIFFRACTION49chain 'A' and (resid 3 through 212 )
50X-RAY DIFFRACTION50chain 'A' and (resid 213 through 373 )
51X-RAY DIFFRACTION51chain 'A' and (resid 374 through 618 )
52X-RAY DIFFRACTION52chain 'A' and (resid 619 through 946 )
53X-RAY DIFFRACTION53chain 'A' and (resid 947 through 1025 )
54X-RAY DIFFRACTION54chain 'A' and (resid 1026 through 1127 )
55X-RAY DIFFRACTION55chain 'A' and (resid 1128 through 1235 )
56X-RAY DIFFRACTION56chain 'A' and (resid 1236 through 1317 )
57X-RAY DIFFRACTION57chain 'A' and (resid 1318 through 1446 )
58X-RAY DIFFRACTION58chain 'B' and (resid 20 through 192 )
59X-RAY DIFFRACTION59chain 'B' and (resid 193 through 307 )
60X-RAY DIFFRACTION60chain 'B' and (resid 308 through 463 )
61X-RAY DIFFRACTION61chain 'B' and (resid 464 through 570 )

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