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- PDB-8uks: RNA polymerase II elongation complex with Fapy-dG lesion soaking ... -

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Basic information

Entry
Database: PDB / ID: 8uks
TitleRNA polymerase II elongation complex with Fapy-dG lesion soaking with CTP before chemistry
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 / CTP / 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
CYTIDINE-5'-TRIPHOSPHATE / 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 ...CYTIDINE-5'-TRIPHOSPHATE / 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: 3.4 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)488,03524
Polymers486,98013
Non-polymers1,05511
Water00
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)157.118, 221.626, 189.961
Angle α, β, γ (deg.)90.00, 97.40, 90.00
Int Tables number5
Space group name H-MC121

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Components

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RNA chain , 1 types, 1 molecules R

#1: RNA chain RNA


Mass: 2934.831 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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DNA chain , 2 types, 2 molecules TN

#2: DNA chain 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, 11 molecules

#14: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / 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-CTP / CYTIDINE-5'-TRIPHOSPHATE


Mass: 483.156 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C9H16N3O14P3 / 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: 3.37 Å3/Da / Density % sol: 63.47 %
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: Mar 23, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9774 Å / Relative weight: 1
ReflectionResolution: 3.39→47.76 Å / Num. obs: 89064 / % possible obs: 99.9 % / Redundancy: 6.9 % / CC1/2: 0.984 / Rmerge(I) obs: 0.524 / Rpim(I) all: 0.214 / Rrim(I) all: 0.566 / Χ2: 1.02 / Net I/σ(I): 4.6 / Num. measured all: 615254
Reflection shellResolution: 3.39→3.45 Å / % possible obs: 99.2 % / Redundancy: 6.8 % / Rmerge(I) obs: 4.497 / Num. measured all: 30346 / Num. unique obs: 4492 / CC1/2: 0.35 / Rpim(I) all: 1.858 / Rrim(I) all: 4.874 / Χ2: 1.02 / 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: 3.4→47.76 Å / SU ML: 0.64 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 37.09 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.3015 1998 2.29 %
Rwork0.2667 --
obs0.2675 87375 98.91 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.4→47.76 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms28013 950 39 0 29002
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00429620
X-RAY DIFFRACTIONf_angle_d0.83140226
X-RAY DIFFRACTIONf_dihedral_angle_d13.4774317
X-RAY DIFFRACTIONf_chiral_restr0.0484536
X-RAY DIFFRACTIONf_plane_restr0.0065045
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.4-3.480.40751350.38525814X-RAY DIFFRACTION95
3.49-3.580.40521400.37475973X-RAY DIFFRACTION97
3.58-3.680.48281410.39436026X-RAY DIFFRACTION99
3.68-3.80.43831420.35126078X-RAY DIFFRACTION99
3.8-3.940.37181420.36646053X-RAY DIFFRACTION98
3.94-4.10.38421430.34386111X-RAY DIFFRACTION99
4.1-4.280.32761430.2726105X-RAY DIFFRACTION100
4.28-4.510.29881450.24366184X-RAY DIFFRACTION100
4.51-4.790.24361430.23156109X-RAY DIFFRACTION100
4.79-5.160.3011440.24536165X-RAY DIFFRACTION100
5.16-5.680.30611450.25416167X-RAY DIFFRACTION100
5.68-6.50.321450.2556178X-RAY DIFFRACTION100
6.5-8.180.22331440.22936174X-RAY DIFFRACTION100
8.18-47.760.20931460.19326240X-RAY DIFFRACTION99
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
19.69972.43551.12252.24540.72680.33210.19391.0673-0.6645-0.44430.0846-0.56610.3472-0.4338-0.22821.3465-0.3611-0.06550.8237-0.20220.845914.38613.407638.2796
20.2567-0.4985-0.1051.11220.77252.7628-0.2874-0.21030.41270.13620.0779-0.0104-0.17180.55410.18353.08090.1298-0.17793.6685-0.73224.202857.24369.922976.3363
30.9169-0.0611-2.07460.49361.41558.02850.06690.5230.1182-0.7079-0.47350.27240.34160.34850.32152.0990.14440.13632.728-0.27662.285642.183614.65868.3724
42.3104-1.0902-1.49770.51890.71260.9765-0.6578-1.58641.31120.4394-0.3576-1.0569-1.16190.32780.97271.9023-0.5347-0.7431.30620.18971.140721.18867.30843.6051
50.0655-0.0316-0.04620.0580.06910.08250.2179-0.3641-0.56240.2260.33420.07780.0029-0.5185-0.42633.4707-0.431-1.03541.38260.35691.518615.382923.280830.4545
60.0298-0.0211-0.26293.449-2.30075.0147-0.8328-0.42521.44160.3635-0.1751-0.1681-0.5105-0.09270.90632.4735-0.4754-0.00823.0807-0.39222.411645.964311.71869.8129
70.86790.293-0.78971.66150.48641.07530.304-0.07060.11950.00120.1973-0.5351-0.53610.963-0.37620.8909-0.6463-0.0151.74220.64451.419150.46237.837628.2775
80.63670.9149-0.3931.3047-0.29653.44820.0582-0.21580.54420.1249-0.5485-0.99650.41741.930.25951.0158-0.4252-0.38591.86490.29941.645463.2698.58452.0505
91.62040.952-0.09613.190.58121.2298-0.15850.5991.419-0.04440.1271-0.0858-0.62590.6662-0.03121.5606-0.7329-0.50031.43260.63851.94345.995722.524533.1341
101.84980.05580.01491.348-0.94571.04920.2673-0.0237-0.12060.26860.0402-0.32730.77320.47920.17731.7439-0.1309-0.53250.24130.26220.38755.9835-19.629235.8616
110.0124-0.3362-0.05180.1070.01620.67330.2228-0.59960.01710.6432-0.02-0.29150.32880.14520.00241.9425-0.3171-0.39020.64720.43540.48556.2121-14.415867.0442
120.78950.30710.35171.7997-0.10941.22180.07640.3794-0.15380.27540.13050.43380.36310.5141-0.08072.11020.339-0.67570.85280.42660.833418.9648-43.503762.399
130.0566-0.31760.23181.0458-0.12540.8611-0.0249-0.07040.0879-0.04180.28950.2385-0.20360.0962-0.04441.9757-0.2439-0.43260.6070.16390.89822.6211-11.42871.5994
140.77840.65351.01883.4492.21011.8508-0.1824-0.62410.11110.84630.062-0.1113-0.5307-0.06120.05312.6194-0.1296-0.53391.11120.12260.999329.84346.737100.4129
150.8520.09660.23472.03740.10432.2804-0.24940.00780.25420.65790.1795-0.1551-0.79540.66090.05651.109-0.2896-0.36060.74540.33380.839234.2019-10.90856.5383
160.84410.0140.22351.14770.07040.673-0.02060.04520.71040.19210.1173-0.0284-0.1110.00360.35032.532-0.3149-0.34850.2898-0.14480.71744.830439.864743.6438
171.91240.3628-0.32414.75451.80583.70920.0586-0.19470.24760.20830.0677-0.25710.10430.3139-0.16552.0653-0.5372-0.38220.4979-0.20560.870231.352738.250578.3292
182.2473-1.20590.78911.13470.42331.78340.10290.11780.3970.15530.6455-0.6474-0.45570.0994-0.37462.2748-0.7719-0.20990.94-0.05590.49322.803838.787470.6366
192.42651.3029-0.32562.946-0.69931.63940.4452-0.0558-0.41950.6982-0.3547-1.101-0.0220.7999-0.12511.9665-0.2435-0.31920.6290.01360.767718.887539.507137.7111
201.470.4008-0.01651.94031.15221.81870.1693-0.60140.01880.2273-0.0315-0.2569-0.6016-0.49830.0412.3675-0.0434-0.38370.5763-0.16020.3099-3.830332.262166.0355
211.112-0.1899-0.06470.9972-0.27811.47680.0877-0.09040.05290.4058-0.3466-0.2306-1.26190.31120.0950.4328-0.4685-0.00780.39440.10220.4024.34724.857731.1389
222.39141.2186-0.68681.8633-0.41060.4344-0.1138-0.1905-0.2918-0.12670.06420.0685-0.0536-0.072-0.17220.0518-0.58310.20930.7414-0.02550.5474-34.5726-12.713827.1648
232.2134-0.04660.37733.36611.26181.94710.20390.0304-0.169-0.9934-0.26040.37560.14680.21970.12960.96470.019-0.07220.63190.10250.3106-27.446.895512.6429
241.1620.2328-0.33680.96790.29741.59550.3842-0.2225-0.23910.5121-0.55190.1603-0.37-0.65760.16651.098-0.2864-0.1960.649-0.04740.4995-27.4169-2.821533.6619
251.41710.44431.34862.05781.70332.1266-0.705-0.4992-0.470.6871-0.29190.17980.3237-0.13260.93530.926-0.47550.11571.29050.20341.0574-38.5602-21.424749.6325
260.9860.39130.65712.4119-0.90712.10760.44740.18490.0504-0.1104-0.023-0.09440.25790.1683-0.30380.376-0.3133-0.05190.68370.20470.5567-30.6649-18.89820.7907
272.16081.67420.70011.35570.00055.1658-0.1098-0.03560.3694-0.28130.17190.55451.04250.4737-0.09031.077-0.1587-0.56811.74020.46041.331745.8653-21.491891.9395
280.5384-1.2627-0.43353.49891.28880.4857-0.35081.8619-0.0449-2.36730.64660.2621-0.44540.6703-0.32461.9637-0.3717-0.85312.2180.39761.87549.122-16.5035104.2979
293.90952.84362.50752.844-0.07346.3292-1.201-0.17310.29290.3762-0.2207-0.87720.03920.04751.2461.52040.8275-0.10452.695-0.25381.552457.1207-27.162483.7896
300.00380.0025-0.00120.0042-0.00080.00330.30970.11730.02340.6010.1515-0.63360.1586-0.1661-0.35622.0341-0.8197-0.4174.0634-0.14971.729260.965-10.29386.1806
311.6948-0.2859-0.44941.77730.48983.1881-0.0109-0.4903-0.01880.14590.1157-0.09220.49490.655-0.09441.11180.1301-0.39751.09590.10410.749845.9745-21.6369.4339
328.46092.8082.04790.95540.70690.5269-0.34720.5777-0.1105-1.18810.1622-0.2624-0.27450.13310.22271.66340.3208-0.30182.19850.26851.999452.9754-30.395237.9276
331.76580.97841.39370.97030.71851.7335-0.0484-0.0241-0.19580.3332-0.0011-0.44540.7150.4333-0.07640.89770.4292-0.05640.95260.64750.55230.874-32.706135.1896
346.00322.090.2474.55631.17350.535-0.55850.7893-0.269-0.76910.253-0.01580.3448-0.34730.27921.19880.5763-0.26031.2631-0.34950.623520.6245-35.623918.8535
356.028-4.4035-0.7924.832-0.27791.2006-0.0269-0.4906-0.96650.0281-0.26910.33980.76940.68340.22671.34320.1908-0.1380.92180.53011.157723.0484-36.756927.1893
364.7753.7572-5.3374.8113-4.99346.3044-0.0310.24570.53380.0326-0.2843-0.3409-0.62040.90910.27791.19-0.23270.14520.7564-0.24580.969738.4069-30.951836.5277
374.0042-2.7666-3.83823.51822.48716.2861-0.17090.2736-0.663-0.11950.3568-0.382-0.59380.9589-0.23751.91620.3004-0.05361.1462-0.03630.704541.5948-31.952440.6276
382.6347-1.32770.91612.256-2.49374.6203-0.14730.6242-1.4336-0.4570.1592-0.3311.110.660.08042.1030.2138-0.39181.0462-0.15260.919928.5698-39.904237.2287
391.7985-0.29960.38189.93640.88883.3045-0.5709-0.5749-0.47391.0416-0.1638-0.08160.58710.31050.53981.3145-0.2479-0.02410.99180.71631.5248-22.6005-42.175465.3877
401.48110.4975-0.68670.99010.1630.8041-0.401-0.7444-0.70970.3004-0.2810.3780.1303-0.15280.33241.4893-0.62490.01450.66720.30171.0321-24.1257-41.617867.7067
410.30430.0525-0.79911.9694-2.9996.26720.0601-0.007-0.3278-0.80190.1494-0.11310.41480.023-0.11771.5333-0.80280.14010.85090.15341.2311-21.3876-48.555150.2604
424.49573.4468-1.60247.4428-4.30037.3998-0.64870.89470.1336-1.86220.6847-0.0912-0.12840.0015-0.04532.1532-0.9561-0.17381.0965-0.07411.8495-29.2419-49.985347.2017
432.39821.1417-1.04074.536-0.52372.1490.4271-0.6469-0.37670.8363-0.322-0.45950.28210.18490.36461.6446-0.40910.14080.81940.76491.143-12.4807-45.583260.251
444.3402-0.83650.5151.1069-0.77566.00160.159-0.6768-1.26091.11670.0043-0.53180.28840.3095-0.08871.8054-0.4094-0.25430.85620.45620.9636-12.128-46.228266.8846
450.03290.010.00850.00270.00170.00180.3799-0.6377-0.84040.6550.23680.5224-0.34670.1441-0.55272.7837-0.7569-0.00872.31020.20621.8346-11.5122-54.964662.7016
465.4497-1.09430.96023.71710.47753.4236-0.1483-0.2269-0.28760.47640.04610.65290.5511-0.4842-0.03551.4634-0.47430.35621.0310.61221.2066-25.7229-47.873757.7322
470.5681-0.51350.17722.7793-3.03764.78870.1530.1366-0.463-0.202-0.0053-0.36020.4643-0.5561-0.14292.0268-0.1663-0.36291.015-0.38380.888835.152941.6732102.43
481.29480.42981.0950.20290.34350.919-0.4207-0.7464-0.2320.4514-0.0361-0.3791-0.9044-0.04420.48831.8589-0.1331-0.33091.18890.15980.86947.869827.209391.456
496.5276-1.1805-4.80273.77733.42466.6359-0.1641-1.4538-0.52120.62490.3558-0.5223-0.1293-0.5531-0.12972.759-0.1477-0.60791.50270.14440.91712.724523.293894.3413
500.28950.1308-0.05220.63210.06290.2747-0.02790.16260.0375-0.13570.0344-0.0951-0.0328-0.0253-0.14460.0356-0.07070.30.41350.10340.2839-25.42946.352329.9695
515.7193-3.0454-1.62343.73393.0632.94150.22680.09990.28020.1461-0.13330.9984-0.222-0.55950.06321.5927-0.55160.02160.8847-0.07730.8047-35.257117.782134.1498
522.06920.9841-0.47082.9825-1.01452.93040.0794-0.00920.07740.26420.00010.3329-0.4373-0.178-0.4229-0.00840.1110.38290.46090.0250.2587-27.641514.818935.5221
532.3743-3.4762-2.21465.89491.11377.7228-0.57441.08920.34280.2015-0.83090.167-0.0096-0.89221.15380.91550.2449-0.09541.02620.04070.6221-10.0251-9.317219.7583
541.1182.2787-1.13696.635-2.99341.3867-1.16970.7684-0.0513-1.78531.3144-1.1163-0.47010.356-0.3931.7977-0.141-0.40740.7924-0.36650.9036-12.2938-21.240613.7294
550.78990.9122-0.25021.5946-0.62061.22290.2956-0.2298-0.47780.15110.01550.30190.1321-0.14150.0405-0.0141-0.3638-0.03850.3632-0.13380.5298-17.757-31.088426.1052
564.81384.66530.51157.81230.36920.8515-0.17490.1407-0.4042-0.16930.07380.15890.2609-0.34450.01381.2752-0.6363-0.03020.5885-0.06320.564-17.0875-32.480728.7762
570.710.4101-0.1190.3838-0.11650.14570.08940.0027-0.2320.09390.09040.46670.0087-0.29050.18160.0666-0.48610.17940.83770.0870.4818-38.1267-23.92423.7692
585.63191.77244.96790.67141.58764.38760.1168-0.43341.3882-0.2924-0.53340.4083-1.9641-1.66870.28582.78290.53030.38921.92910.31412.0434-6.705532.14399.2272
591.86941.77421.92161.68681.82071.97830.26850.58380.1486-0.4671-0.27520.4674-0.2119-0.51810.02652.4434-0.5220.6942.62990.97943.66691.762935.09035.9809
602.6392-1.35043.62290.7488-1.77255.08690.46280.94280.2296-0.97460.62972.8369-0.3873-3.1449-1.05992.9598-0.1093-0.68432.51610.41483.3751-5.240940.894212.095
612.89283.324-1.96164.8511-3.37622.5331-0.59450.48960.5047-0.6934-0.05210.1805-1.03980.2520.55521.68740.009-0.3890.97810.03210.7756-8.416916.962611.02
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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