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- PDB-8ukq: RNA polymerase II elongation complex with Fapy-dG lesion in apo state -

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Basic information

Entry
Database: PDB / ID: 8ukq
TitleRNA polymerase II elongation complex with Fapy-dG lesion in apo state
Components
  • (DNA-directed RNA polymerase II subunit ...) x 5
  • (DNA-directed RNA polymerases I, II, and III subunit ...) x 5
  • RNA
  • ntsDNA
  • tsDNA with FapydG lesion
KeywordsTRANSCRIPTION / RNA polymerase II / elongation complex / Fapy-dG / DNA lesion
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
DNA / DNA (> 10) / RNA / DNA-directed RNA polymerase II subunit RPB1 / DNA-directed RNA polymerase II subunit RPB2 / DNA-directed RNA polymerase II subunit RPB3 / DNA-directed RNA polymerases I, II, and III subunit RPABC1 / DNA-directed RNA polymerases I, II, and III subunit RPABC2 / DNA-directed RNA polymerases I, II, and III subunit RPABC3 / DNA-directed RNA polymerases I, II, and III subunit RPABC5 ...DNA / DNA (> 10) / RNA / DNA-directed RNA polymerase II subunit RPB1 / DNA-directed RNA polymerase II subunit RPB2 / DNA-directed RNA polymerase II subunit RPB3 / DNA-directed RNA polymerases I, II, and III subunit RPABC1 / DNA-directed RNA polymerases I, II, and III subunit RPABC2 / DNA-directed RNA polymerases I, II, and III subunit RPABC3 / DNA-directed RNA polymerases I, II, and III subunit RPABC5 / DNA-directed RNA polymerase II subunit RPB9 / DNA-directed RNA polymerase II subunit RPB11 / DNA-directed RNA polymerases I, II, and III subunit RPABC4
Similarity search - Component
Biological speciessynthetic construct (others)
Saccharomyces cerevisiae S288C (yeast)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.5 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 FapydG 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)487,52822
Polymers486,98013
Non-polymers5489
Water00
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)161.540, 223.485, 191.472
Angle α, β, γ (deg.)90.00, 98.38, 90.00
Int Tables number5
Space group name H-MC121

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Components

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RNA chain , 1 types, 1 molecules R

#1: RNA chain RNA


Mass: 2934.831 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: synthetic construct (others)

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DNA chain , 2 types, 2 molecules TN

#2: DNA chain tsDNA with FapydG lesion


Mass: 8755.594 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: synthetic construct (others)
#3: DNA chain ntsDNA


Mass: 5663.694 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: synthetic construct (others)

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

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


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


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


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


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


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

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

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


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


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


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


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


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

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Non-polymers , 2 types, 9 molecules

#14: Chemical
ChemComp-ZN / ZINC ION


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


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

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Details

Has ligand of interestY

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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: 3.51 Å3/Da / Density % sol: 64.96 %
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: 1 Å
DetectorType: DECTRIS PILATUS3 2M / Detector: PIXEL / Date: Mar 23, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.48→48.44 Å / Num. obs: 85915 / % possible obs: 99.9 % / Redundancy: 6.9 % / CC1/2: 0.981 / Rmerge(I) obs: 0.552 / Rpim(I) all: 0.226 / Rrim(I) all: 0.597 / Χ2: 1.01 / Net I/σ(I): 4.7 / Num. measured all: 594677
Reflection shellResolution: 3.48→3.54 Å / % possible obs: 100 % / Redundancy: 6.5 % / Rmerge(I) obs: 3.71 / Num. measured all: 30052 / Num. unique obs: 4596 / CC1/2: 0.199 / Rpim(I) all: 1.573 / Rrim(I) all: 4.036 / 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: 3.5→48.44 Å / SU ML: 0.66 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 37.98 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.3024 1958 2.33 %
Rwork0.2678 --
obs0.2686 83985 99.41 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.5→48.44 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms28022 950 9 0 28981
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00429599
X-RAY DIFFRACTIONf_angle_d0.72640191
X-RAY DIFFRACTIONf_dihedral_angle_d12.4424306
X-RAY DIFFRACTIONf_chiral_restr0.0464534
X-RAY DIFFRACTIONf_plane_restr0.0065044
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.5-3.590.40171340.38115622X-RAY DIFFRACTION96
3.59-3.680.39431390.36875806X-RAY DIFFRACTION99
3.68-3.790.43421390.34865832X-RAY DIFFRACTION99
3.79-3.920.36561400.33735870X-RAY DIFFRACTION100
3.92-4.060.361410.31755892X-RAY DIFFRACTION100
4.06-4.220.38391380.28865816X-RAY DIFFRACTION100
4.22-4.410.31831410.26975885X-RAY DIFFRACTION100
4.41-4.640.31011400.26555854X-RAY DIFFRACTION100
4.64-4.930.29851410.24525904X-RAY DIFFRACTION100
4.93-5.310.27941410.25835888X-RAY DIFFRACTION100
5.31-5.850.29421400.26725861X-RAY DIFFRACTION100
5.85-6.690.3331400.27285912X-RAY DIFFRACTION100
6.69-8.420.29231420.23925915X-RAY DIFFRACTION100
8.42-48.440.19341420.19795970X-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)
13.61354.44471.7065.83051.62121.4258-0.19070.95320.052-0.6117-0.1585-0.58270.11270.23330.35561.3430.0729-0.0170.87090.07151.167714.440512.782238.523
24.18060.87152.27090.20350.47721.2338-0.2470.8653-0.916-0.32270.1727-0.97410.24550.73940.04682.6546-0.0170.20982.8797-0.23813.728456.66378.366276.5317
34.2245-5.79952.58089.185-2.65922.2162-0.23340.6830.4991-0.44730.06150.3653-0.7681-0.29680.16422.50810.29470.10712.37110.25772.663341.730614.353270.0394
42.4945-0.1827-0.12342.11530.22622.9436-0.15740.06420.5293-0.20320.062-0.4949-0.38740.26110.10942.14260.0531-0.01631.96180.52871.435828.22996.92751.3179
56.2645-5.85836.10266.3945-7.40829.1062-0.23290.14080.37940.1074-0.0995-0.2345-0.595-0.11970.2961.3542-0.2301-0.61761.07480.0640.965712.33946.826234.807
63.1993-1.78512.50411.7131-0.6792.680.1125-1.5834-2.03441.0420.04410.02811.4691-0.1146-0.1242.0589-0.0531-0.42051.7430.64651.591515.140222.60130.893
70.1562-0.5340.38981.8607-1.35530.9883-0.2948-0.83790.56660.4248-0.17350.1784-0.5175-0.53390.46842.4993-0.21170.2862.8362-0.46872.575545.236111.348670.5408
81.3587-0.1362-0.57121.8818-0.04071.44340.2883-0.23450.39540.03530.0239-0.78030.47920.667-0.30821.4241-0.2698-0.50091.22560.16231.377755.12667.879439.1649
90.852-0.36930.33070.555-0.24481.10550.14290.0310.19220.13890.1036-0.33760.27870.18030.69362.0951-0.045-0.98870.32320.34820.181810.5657-14.05737.2909
100.054-0.0797-0.02010.1112-0.11890.20210.1137-0.3465-0.16060.4395-0.02820.12710.02970.0313-0.04032.2858-0.06-0.78390.65180.30270.48677.4896-13.848470.5125
110.3963-0.11090.30280.4094-0.04320.91360.0002-0.21760.15870.27380.17640.1514-0.21240.12280.25442.4807-0.0253-0.94380.6340.11080.516826.6706-12.974775.2362
121.16990.6514-0.04171.7197-0.00740.31180.17510.06080.59810.1491-0.0334-0.2766-0.13420.0533-0.15732.1055-0.158-0.29230.43260.13150.91273.827643.788141.3575
130.8839-0.28531.71050.0852-0.49524.09-0.3965-0.00720.58660.00590.1497-0.2732-0.49680.38410.3591.5796-0.181-0.44360.4472-0.07260.67948.051831.886450.8977
140.5186-0.12310.37910.0605-0.1170.2702-0.01450.03280.41120.0532-0.0305-0.2846-0.13250.16630.18472.1096-0.2048-0.59660.5378-0.21880.922924.745338.362665.0619
151.42370.2277-0.18621.79541.38991.19810.2569-0.31710.2592-0.04250.076-0.0273-0.3491-0.1289-0.12142.14710.0361-0.49480.4791-0.11880.664-3.003134.903866.8061
160.81120.09860.03591.724-0.10030.80080.0104-0.18470.12060.78240.1445-0.4131-0.27220.50480.0157-0.0539-0.3120.0150.08810.1170.0438-7.54429.978736.2665
171.40880.0178-0.2790.5901-0.32211.1619-0.12180.11590.03850.0411-0.1464-0.35280.26190.41390.24161.7041-0.093-0.65690.58850.23180.691525.3466-5.108830.1607
181.76661.1677-0.77933.5183-1.0730.84160.0289-0.1866-0.36530.333-0.05860.52270.1566-0.35990.08410.0221-0.1633-0.02870.50760.0310.0225-30.282-6.281624.8839
190.25640.23320.05460.20360.0430.1881-0.03110.1881-0.02480.0011-0.07890.19390.0491-0.20590.0885-0.04750.11050.26310.34060.03210.06-27.9735.585313.5331
204.13884.2714-0.83487.0635-0.58340.64720.1021-0.35670.08170.0154-0.126-0.03060.2834-0.662-0.00241.939-0.3108-0.65920.89310.02490.9362-31.5282-17.392949.3722
211.42690.00440.0451.42280.13473.1404-0.0335-0.294-0.19830.39720.05080.08250.4899-0.27530.02131.5413-0.1392-0.36230.81140.12280.8419-33.9198-19.865734.909
221.4089-0.54640.13992.70090.06931.7566-0.0481-0.366-0.12730.26150.39340.1210.68030.1922-0.31021.3802-0.101-0.51931.28250.26971.110445.696-21.747292.5123
230.4563-1.1284-0.14372.86350.35570.05180.26370.7735-0.2696-0.75220.2019-0.5329-0.00090.3277-0.41122.1236-0.0595-0.58962.17020.16221.270348.5711-16.9699105.1401
240.37550.14590.12330.06050.02740.1499-0.2202-0.34530.49150.34920.0612-0.5318-0.77630.56250.13342.10880.2283-0.61062.161-0.33331.60659.6705-19.41186.8134
25-0-0.00010.00040.00030.00120.0052-0.0172-0.63670.24230.64420.1491-0.1974-0.0560.2504-0.0952.33010.093-0.51352.5122-0.38772.010758.6176-10.064383.4186
261.1741-0.04640.52810.83520.62143.673-0.1471-0.12820.118-0.2318-0.0472-0.0186-0.23040.64910.16461.79060.0756-0.7880.76190.04930.732945.3345-22.469169.8053
272.11560.5811.27412.6993.93996.59450.03310.0487-0.193-0.7732-0.0942-0.7976-0.05630.6560.06191.70630.2485-0.14311.930.31121.696351.3231-31.624339.0927
281.86951.66090.89161.57540.07675.50540.32330.3893-0.26950.0701-0.2356-0.51850.51020.5301-0.09211.25740.3352-0.04440.72530.22120.507830.4887-33.513335.7018
292.19824.02031.26568.15232.6330.9474-0.09260.4327-0.1127-0.36570.12160.19010.141-0.4126-0.02641.41310.12-0.32951.1288-0.31110.597220.1276-36.298419.2023
302.4925-3.20472.7224.233-3.64543.16060.08970.1989-0.0051-0.266-0.2925-0.82420.20790.66840.21291.06950.2413-0.27750.86410.13180.900319.964-36.523227.2049
311.6032-1.1201-1.88551.37440.73232.90940.00740.5519-0.5723-0.27390.4903-0.7146-0.05490.7575-0.48521.0798-0.05310.03240.8903-0.04320.666337.6511-33.266236.4982
323.24832.89710.63363.8718-2.28616.43420.12840.0085-0.4816-0.2008-0.0201-0.39410.40320.4296-0.0941.43690.2159-0.49450.61580.00310.737131.9532-39.386137.8595
330.5628-1.28870.56082.9441-1.28580.5651-0.2384-0.2268-0.19090.53940.06170.26260.6133-0.02290.19251.3694-0.43-0.0051.02630.49251.2896-23.8158-54.476163.5436
346.10213.4067-2.70094.3793-3.7276.9936-0.0008-0.5641-0.08510.7797-0.0560.7068-0.104-0.08420.05091.4612-0.5909-0.07990.97970.30981.2978-22.5198-39.986768.647
350.06540.4081-0.50172.7525-3.26483.92540.3362-0.09810.4744-0.2676-0.00330.0342-0.9247-0.5286-0.33031.1839-0.06470.07990.69670.20931.1976-29.2207-42.596763.3694
365.42312.549-5.44553.7182-5.76539.69250.04960.378-0.9646-0.71920.23350.75731.3106-1.0088-0.25241.79-0.5977-0.15640.81580.05351.5981-24.6325-49.614143.2357
372.2226-0.84720.84552.5309-1.31623.50030.1205-0.5142-0.42930.3628-0.0125-0.10240.12730.0066-0.03051.2002-0.3751-0.10250.79230.57610.9147-14.2408-46.947263.6616
380.3962-1.288-1.09248.01456.29944.99590.55512.04533.8569-3.1954-0.0353-0.401-4.46070.5293-0.51232.59490.00310.01732.27660.49942.8773-14.087-58.148767.4547
399.3027-6.80092.16727.2138-0.34751.1872-0.1706-0.3315-0.74380.18980.13950.27790.22670.18480.03551.8003-0.29870.04141.10630.15910.9706-19.1781-50.760657.007
400.1660.2729-0.12831.478-0.58830.23540.1926-0.1227-0.26440.02710.0563-0.20630.1958-0.0595-0.23971.7237-0.2136-0.48890.9612-0.32280.778931.717137.6667102.2755
412.7134-1.0129-3.2143.58852.45444.7489-0.1214-1.04990.02420.50890.5271-0.5093-0.1651-0.1036-0.4142.43650.1304-0.45381.0915-0.07640.80870.322624.862193.4247
420.21530.1998-0.0140.55180.08990.02910.08920.83230.1426-0.2230.13890.2511-0.1975-0.3202-0.21520.13140.22670.0830.57210.12760.3143-23.87346.59930.021
432.284-1.4741.48217.0275-1.46111.01190.15780.39920.0753-0.5493-0.32110.4969-0.3512-0.56330.19331.1504-0.0609-0.24010.6294-0.09390.5823-34.448814.812233.6284
447.10620.1949-0.75260.0624-0.35742.04740.05480.05130.19660.02530.040.7886-0.2469-0.3297-0.04850.36020.3719-0.03160.8232-0.04940.5369-32.70468.557239.7273
459.3681-1.09631.3494.35352.3442.5073-0.08330.48510.7357-0.23750.31260.2945-0.3206-0.0007-0.28040.2437-0.23460.15160.6779-0.02390.5627-19.179624.246628.882
460.00120.0030.00350.00820.00730.0055-0.2143-0.05320.5523-0.1264-0.20970.32310.1112-0.46570.37630.9157-0.0493-0.49510.8531-0.06580.8899-9.8112-9.668419.9704
475.2853-1.36681.91026.9966-2.65574.5583-0.03450.22910.2055-0.5981-0.0159-1.1661-0.24360.54930.07111.0841-0.1184-0.3870.6774-0.20170.8738-12.0983-27.150216.0472
480.91480.5096-0.16491.15620.11540.08570.4477-0.2979-0.45790.4044-0.4360.1370.4959-0.3424-0.07911.2199-0.3367-0.51340.71820.01250.6422-17.8531-30.491828.4771
494.90675.33670.73176.27090.89530.13050.08680.0566-0.7812-0.0575-0.1219-0.03860.4095-0.25070.02881.4296-0.556-0.27160.968-0.32511.2547-17.9887-37.828126.5865
502.69140.0208-0.52120.8999-0.28160.25520.30580.4453-0.7798-0.2167-0.04720.74510.1129-0.5939-0.12560.7991-0.292-0.30040.98420.02840.512-38.3747-24.388823.6281
513.13752.9788-0.32918.9308-5.39544.26840.4823-1.95292.83310.99720.16620.5291-2.7323-0.965-0.65122.17120.2115-0.26231.8507-0.3162.2891-6.845931.7089.3267
523.1382.80391.89297.5262-2.17434.123-0.07931.68941.5584-2.0443-0.0913-0.3731-2.5588-0.30720.18221.8184-0.116-0.07531.65410.57571.3379-1.009235.029410.1861
531.99442.4607-1.88123.0328-2.31971.77410.11820.12960.2450.2523-0.07470.0936-0.16130.0458-0.05372.18350.0742-0.65251.18260.22490.9935-11.418510.543510.3411
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 20 )
5X-RAY DIFFRACTION5chain 'T' and (resid 21 through 25 )
6X-RAY DIFFRACTION6chain 'T' and (resid 26 through 28 )
7X-RAY DIFFRACTION7chain 'N' and (resid 2 through 14 )
8X-RAY DIFFRACTION8chain 'A' and (resid 3 through 260 )
9X-RAY DIFFRACTION9chain 'A' and (resid 261 through 672 )
10X-RAY DIFFRACTION10chain 'A' and (resid 673 through 946 )
11X-RAY DIFFRACTION11chain 'A' and (resid 947 through 1446 )
12X-RAY DIFFRACTION12chain 'B' and (resid 20 through 179 )
13X-RAY DIFFRACTION13chain 'B' and (resid 180 through 251 )
14X-RAY DIFFRACTION14chain 'B' and (resid 252 through 487 )
15X-RAY DIFFRACTION15chain 'B' and (resid 488 through 721 )
16X-RAY DIFFRACTION16chain 'B' and (resid 722 through 1072 )
17X-RAY DIFFRACTION17chain 'B' and (resid 1073 through 1221 )
18X-RAY DIFFRACTION18chain 'C' and (resid 2 through 69 )
19X-RAY DIFFRACTION19chain 'C' and (resid 70 through 175 )
20X-RAY DIFFRACTION20chain 'C' and (resid 176 through 194 )
21X-RAY DIFFRACTION21chain 'C' and (resid 195 through 268 )
22X-RAY DIFFRACTION22chain 'E' and (resid 4 through 38 )
23X-RAY DIFFRACTION23chain 'E' and (resid 39 through 54 )
24X-RAY DIFFRACTION24chain 'E' and (resid 55 through 103 )
25X-RAY DIFFRACTION25chain 'E' and (resid 104 through 126 )
26X-RAY DIFFRACTION26chain 'E' and (resid 127 through 215 )
27X-RAY DIFFRACTION27chain 'F' and (resid 69 through 73 )
28X-RAY DIFFRACTION28chain 'F' and (resid 74 through 102 )
29X-RAY DIFFRACTION29chain 'F' and (resid 103 through 116 )
30X-RAY DIFFRACTION30chain 'F' and (resid 117 through 127 )
31X-RAY DIFFRACTION31chain 'F' and (resid 128 through 143 )
32X-RAY DIFFRACTION32chain 'F' and (resid 144 through 154 )
33X-RAY DIFFRACTION33chain 'H' and (resid 2 through 11 )
34X-RAY DIFFRACTION34chain 'H' and (resid 12 through 43 )
35X-RAY DIFFRACTION35chain 'H' and (resid 44 through 60 )
36X-RAY DIFFRACTION36chain 'H' and (resid 61 through 92 )
37X-RAY DIFFRACTION37chain 'H' and (resid 93 through 126 )
38X-RAY DIFFRACTION38chain 'H' and (resid 127 through 133 )
39X-RAY DIFFRACTION39chain 'H' and (resid 134 through 146 )
40X-RAY DIFFRACTION40chain 'I' and (resid 2 through 52 )
41X-RAY DIFFRACTION41chain 'I' and (resid 53 through 119 )
42X-RAY DIFFRACTION42chain 'J' and (resid 1 through 10 )
43X-RAY DIFFRACTION43chain 'J' and (resid 11 through 28 )
44X-RAY DIFFRACTION44chain 'J' and (resid 29 through 52 )
45X-RAY DIFFRACTION45chain 'J' and (resid 53 through 65 )
46X-RAY DIFFRACTION46chain 'K' and (resid 1 through 10 )
47X-RAY DIFFRACTION47chain 'K' and (resid 11 through 23 )
48X-RAY DIFFRACTION48chain 'K' and (resid 24 through 69 )
49X-RAY DIFFRACTION49chain 'K' and (resid 70 through 82 )
50X-RAY DIFFRACTION50chain 'K' and (resid 83 through 114 )
51X-RAY DIFFRACTION51chain 'L' and (resid 28 through 38 )
52X-RAY DIFFRACTION52chain 'L' and (resid 39 through 58 )
53X-RAY DIFFRACTION53chain 'L' and (resid 59 through 70 )

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