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- PDB-7riy: RNA polymerase II elongation complex with hairpin polyamide Py-Im... -

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Basic information

Entry
Database: PDB / ID: 7riy
TitleRNA polymerase II elongation complex with hairpin polyamide Py-Im 1, scaffold 2 soaked with UTP
Components
  • (DNA-directed RNA polymerase II subunit ...Polymerase) x 5
  • (DNA-directed RNA polymerases I, II, and III subunit ...RNA polymerase) x 5
  • Non-template strand DNA
  • RNA
  • Template strand DNA
KeywordsDNA BINDING PROTEIN/DNA/RNA / RNA polymerase II / elongation complex / polyamide / small molecule / TRANSCRIPTION / DNA BINDING PROTEIN-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 / termination of RNA polymerase II transcription / Formation of TC-NER Pre-Incision Complex / RNA polymerase II transcribes snRNA genes ...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 / termination of RNA polymerase II transcription / Formation of TC-NER Pre-Incision Complex / RNA polymerase II transcribes snRNA genes / RNA Polymerase I Promoter Escape / TP53 Regulates Transcription of DNA Repair Genes / Estrogen-dependent gene expression / 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 / RNA-templated transcription / termination of RNA polymerase III transcription / RNA Polymerase II Pre-transcription Events / maintenance of transcriptional fidelity during transcription elongation by RNA polymerase II / Dual incision in TC-NER / RNA polymerase I activity / termination of RNA polymerase I transcription / transcription initiation at RNA polymerase III promoter / tRNA transcription by RNA polymerase III / nucleolar large rRNA transcription by RNA polymerase I / Gap-filling DNA repair synthesis and ligation in TC-NER / transcription initiation at RNA polymerase I promoter / transcription elongation by RNA polymerase I / RNA polymerase II activity / transcription-coupled nucleotide-excision repair / translesion synthesis / RNA polymerase I complex / transcription by RNA polymerase I / RNA polymerase III complex / transcription by RNA polymerase III / RNA polymerase II, core complex / transcription elongation by RNA polymerase II / transcription initiation at RNA polymerase II promoter / ribonucleoside binding / DNA-directed 5'-3' RNA polymerase activity / DNA-directed RNA polymerase / cytoplasmic stress granule / peroxisome / ribosome biogenesis / transcription by RNA polymerase II / nucleic acid binding / protein dimerization activity / mRNA binding / nucleolus / mitochondrion / DNA binding / zinc ion binding / nucleoplasm / metal ion binding / nucleus / 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 subunit Rpo11 / 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 / RNA polymerases L / 13 to 16 Kd subunits signature. / Zinc finger, TFIIS-type / Transcription factor S-II (TFIIS) / Zinc finger TFIIS-type profile. / C2C2 Zinc finger / 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 / 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 Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb2, domain 2 superfamily / 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, 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 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / 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
Chem-5N0 / DNA / DNA (> 10) / RNA / RNA (> 10) / 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 ...Chem-5N0 / DNA / DNA (> 10) / RNA / RNA (> 10) / 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 (brewer's yeast)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.7 Å
Model detailsRNA polymerase II, 5-guanidinohydantoin, elongation complex, DNA lesion
AuthorsOh, J. / Dervan, P.B. / 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: Proc.Natl.Acad.Sci.USA / Year: 2022
Title: RNA polymerase II trapped on a molecular treadmill: Structural basis of persistent transcriptional arrest by a minor groove DNA binder.
Authors: Oh, J. / Jia, T. / Xu, J. / Chong, J. / Dervan, P.B. / Wang, D.
History
DepositionJul 20, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 12, 2022Provider: repository / Type: Initial release
Revision 1.1Jul 27, 2022Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
R: RNA
T: Template strand DNA
N: Non-template strand DNA
A: DNA-directed RNA polymerase II subunit RPB1
B: DNA-directed RNA polymerase II subunit RPB2
C: DNA-directed RNA polymerase II subunit RPB3
E: DNA-directed RNA polymerases I, II, and III subunit RPABC1
F: DNA-directed RNA polymerases I, II, and III subunit RPABC2
H: DNA-directed RNA polymerases I, II, and III subunit RPABC3
I: DNA-directed RNA polymerase II subunit RPB9
J: DNA-directed RNA polymerases I, II, and III subunit RPABC5
K: DNA-directed RNA polymerase II subunit RPB11
L: DNA-directed RNA polymerases I, II, and III subunit RPABC4
hetero molecules


Theoretical massNumber of molelcules
Total (without water)490,42823
Polymers488,52213
Non-polymers1,90610
Water0
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)167.775, 222.760, 192.956
Angle α, β, γ (deg.)90.000, 100.540, 90.000
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: 3546.178 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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DNA chain , 2 types, 2 molecules TN

#2: DNA chain Template strand DNA


Mass: 9092.825 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain Non-template strand DNA


Mass: 6257.069 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 / Polymerase / 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 natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / References: UniProt: P04050, DNA-directed RNA polymerase
#5: Protein DNA-directed RNA polymerase II subunit RPB2 / Polymerase / 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 natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / References: UniProt: P08518, DNA-directed RNA polymerase
#6: Protein DNA-directed RNA polymerase II subunit RPB3 / Polymerase / 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 natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / References: UniProt: P16370
#10: Protein DNA-directed RNA polymerase II subunit RPB9 / Polymerase / 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 natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / References: UniProt: P27999
#12: Protein DNA-directed RNA polymerase II subunit RPB11 / Polymerase / 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 natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / 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 polymerase / 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 natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / References: UniProt: P20434
#8: Protein DNA-directed RNA polymerases I, II, and III subunit RPABC2 / RNA polymerase / 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 natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / References: UniProt: P20435
#9: Protein DNA-directed RNA polymerases I, II, and III subunit RPABC3 / RNA polymerase / 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 natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / References: UniProt: P20436
#11: Protein DNA-directed RNA polymerases I, II, and III subunit RPABC5 / RNA polymerase / 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 natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / References: UniProt: P22139
#13: Protein DNA-directed RNA polymerases I, II, and III subunit RPABC4 / RNA polymerase / RNA polymerases I / II / and III subunit ABC4 / ABC10-alpha


Mass: 7729.969 Da / Num. of mol.: 1 / Source method: isolated from a natural source
Source: (natural) Saccharomyces cerevisiae (strain ATCC 204508 / S288c) (yeast)
Strain: ATCC 204508 / S288c / References: UniProt: P40422

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Non-polymers , 3 types, 10 molecules

#14: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#15: Chemical ChemComp-5N0 / 3-({3-[(3-{[4-({4-[(4-{[4-({(2R)-2-amino-4-[(1-methyl-4-{[1-methyl-4-({1-methyl-4-[(1-methyl-1H-imidazole-2-carbonyl)amino]-1H-imidazole-2-carbonyl}amino)-1H-pyrrole-2-carbonyl]amino}-1H-pyrrole-2-carbonyl)amino]butanoyl}amino)-1-methyl-1H-imidazole-2-carbonyl]amino}-1-methyl-1H-pyrrole-2-carbonyl)amino]-1-methyl-1H-pyrrole-2-carbonyl}amino)-1-methyl-1H-pyrrole-2-carbonyl]amino}propyl)(methyl)amino]propyl}carbamoyl)benzoic acid


Mass: 1358.427 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C64H75N23O12 / Feature type: SUBJECT OF INVESTIGATION
#16: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Zn

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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: 3.63 Å3/Da / Density % sol: 66.1 % / Mosaicity: 0.14 °
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: 390mM (NH4)2HPO4/NaH2PO4, pH 6.5, 5mM dioxane, 5mM DTT, 10-12% PEG6000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.2.1 / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Oct 3, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.63→49.533 Å / Num. obs: 78506 / % possible obs: 99.9 % / Redundancy: 7.6 % / Biso Wilson estimate: 106.27 Å2 / CC1/2: 0.979 / Rmerge(I) obs: 0.521 / Rpim(I) all: 0.202 / Rrim(I) all: 0.559 / Net I/σ(I): 4.5
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. measured allNum. unique obsCC1/2Rpim(I) allRrim(I) allNet I/σ(I) obs% possible all
3.63-3.77.73.0753403044290.2881.1863.2970.9100
18.51-49.536.30.07536835850.9950.0320.08219.994

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Processing

Software
NameVersionClassification
Aimless0.7.3data scaling
PHENIX1.13refinement
PDB_EXTRACT3.27data extraction
MOSFLMdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7RIM

7rim


Resolution: 3.7→49.533 Å / SU ML: 0.49 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 31.62 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2806 1888 2.55 %
Rwork0.2318 72208 -
obs0.2331 74096 99.86 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 273.65 Å2 / Biso mean: 119.4012 Å2 / Biso min: 46.88 Å2
Refinement stepCycle: final / Resolution: 3.7→49.533 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms28007 1053 108 0 29168
Biso mean--227.66 --
Num. residues----3596
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
3.7001-3.80010.40041460.37015532100
3.8001-3.91190.40511460.35175560100
3.9119-4.03810.36371450.30745532100
4.0381-4.18230.29251440.27245524100
4.1823-4.34970.31191450.24825544100
4.3497-4.54750.25861450.23175542100
4.5475-4.78710.30581450.21415564100
4.7871-5.08670.2771460.21425544100
5.0867-5.4790.28591440.23065525100
5.479-6.02960.29591460.23495596100
6.0296-6.90.31471450.2375554100
6.9-8.68570.24711460.19075604100
8.6857-49.5330.19661450.1786558799
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)
12.3929-0.23562.42638.4707-1.38682.5954-0.3891-0.21870.4351-0.5003-0.9078-0.89920.55332.03081.21341.63940.04850.04421.16850.27822.068612.620811.365940.7114
20.12060.09770.09530.35230.1850.10670.2434-0.39111.3342-0.174-0.00360.33-0.1390.44320.0052.1362-0.44-0.07982.891-0.0013.432658.974610.879479.7948
32.3006-1.39961.65830.8514-0.99771.2080.5059-0.024-0.0641-0.04530.7933-0.6679-0.9881-0.2848-0.59532.7185-0.12690.33913.0490.04032.837940.659913.074173.6774
40.64050.65730.31752.76233.21684.2513-0.7148-0.4810.91251.64930.0834-0.32180.8493-0.17940.38612.21510.3768-0.40421.362-0.06691.628825.32348.361451.2707
53.44030.1191-1.62051.8567-0.17522.5904-1.07230.41921.61530.2828-0.7725-1.2675-1.37510.56592.14322.4701-0.2185-0.47031.4515-0.0061.701112.599417.290132.231
62.7108-2.13310.76442.23660.90944.51550.05760.18992.52090.4436-0.91170.0791.6096-0.45720.28862.9506-0.36580.33492.25520.05492.792744.088511.89473.595
71.9810.65690.69731.0535-0.02361.5802-0.07580.30510.75620.112-0.0788-0.6174-0.20920.9660.1210.8508-0.0996-0.21291.16150.0591.520146.91259.316939.6118
80.39940.05410.23540.35430.01890.68180.1878-0.0303-0.0830.3424-0.0182-0.00340.4217-0.0764-0.13980.9127-0.1208-0.11830.48070.10150.5745-0.7981-13.667950.5909
90.194-0.156-0.1343-0.1660.07960.61610.0867-0.0289-0.05720.3840.1816-0.11480.210.0035-0.25111.5830.1177-0.48880.6622-0.00421.015723.5637-18.593174.4796
102.45641.1136-0.32251.7637-0.87111.567-0.09160.07120.804-0.15430.07430.1608-0.55350.1527-0.0770.737-0.0770.03050.38160.080.5940.571141.907440.828
116.1683.96073.89743.87124.13234.5148-0.60580.53360.14260.27440.4509-0.3952-0.14250.68860.16111.3297-0.03940.06110.572-0.10360.889421.460929.194871.1997
120.69010.3330.5351.4-0.14722.1285-0.0654-0.01830.25490.298-0.0246-0.1231-0.30250.18150.03270.5077-0.03580.08990.4228-0.00750.650717.862235.336163.2582
132.44671.12690.37921.44960.8041.26550.2108-0.4407-0.21020.8844-0.0484-0.437-0.4353-0.4251-0.14080.66390.04980.23480.67420.02510.4426-8.875836.067871.5159
140.23260.40920.2341.27030.5211.62520.19620.1407-0.16140.0568-0.0545-0.08690.09440.0281-0.11960.26970.03230.08320.52620.08930.3872-4.437610.705229.6098
150.9606-0.58780.38740.5180.18960.54170.01530.16680.13530.2425-0.0364-0.41250.07070.1702-0.02270.5297-0.1212-0.10560.46590.16460.730212.2668-2.775936.3881
167.3907-0.1915-1.28172.8381-4.69538.1479-0.0132-0.6883-0.98810.41890.37341.2229-0.15150.0958-0.09270.7951-0.4382-0.1711.30010.27720.8659-44.0773-16.682630.1571
173.43052.1457-0.76518.1854-2.6124.0227-0.5814-0.0498-0.9124-0.6153-0.276-0.85920.20630.13190.57720.3897-0.1151-0.03590.68470.0740.6129-26.762-9.185321.8435
181.5363-0.28770.69642.85551.7322.6124-0.61310.11580.02270.11350.3847-0.21630.15830.01140.15650.6774-0.06610.22620.88090.25320.3424-23.83464.025610.9001
192.68330.75811.26477.02612.3743.41850.28860.33870.1338-0.5168-0.82231.16060.0609-0.61880.34070.52350.09260.0320.83190.19040.5329-29.124510.185615.9574
203.55080.7152-2.96475.49660.06622.7481-0.0811-0.5461-0.55940.8425-0.1580.1068-1.0101-0.3082-0.01610.8429-0.2956-0.21831.14990.17550.7878-35.29-15.040650.3567
212.0562-0.91940.28933.1937-2.11061.38070.35410.2092-0.0631-0.117-0.01390.45140.7166-0.1082-0.42221.2423-0.4014-0.41040.8954-0.02430.7362-34.2691-21.552128.7769
222.74361.330.37690.74691.08867.5484-0.5856-1.5149-0.03110.55910.40790.54760.89680.8745-0.83642.56810.5844-1.26341.409-0.43771.435743.754-20.910998.0722
232.68891.2375-0.50521.7471.74753.3377-1.03030.68140.71930.4208-0.1655-0.3644-1.25680.820.04392.30280.1189-1.11841.4823-0.18061.717854.3923-23.96186.4118
241.65250.0665-2.19111.6612-1.27913.6480.6052-1.11480.65150.7402-0.3318-1.921-1.15231.81430.35711.088-0.1464-0.5792.3265-0.44042.179258.5044-10.775287.2577
251.5726-1.0586-0.71263.75711.36737.3611-0.0377-0.25840.01640.34010.1829-0.829-0.2180.5549-0.35851.50330.2231-0.82120.8858-0.10241.345946.2215-20.980972.4045
262.71773.39861.37665.43271.53326.9062-0.33840.84560.1421.61880.7851-0.3237-0.8782-0.1088-0.27971.53730.3275-0.61450.742-0.11931.121535.5913-25.950967.3657
272.19212.8543-1.3598.04-0.32163.0053-0.07590.2722-0.4557-1.51080.3488-0.16171.33480.56580.10311.24960.63-0.23861.0521-0.06011.070538.9864-36.971842.7438
286.59521.26320.61124.47253.95123.5629-0.14050.8390.2777-0.2724-0.01280.156-1.22810.33430.27671.18540.2881-0.26030.70250.04210.720322.8353-32.324825.4313
291.41821.09421.48594.93833.47875.41861.2284-0.5234-1.29060.01180.0866-0.64540.228-0.2997-1.21231.17880.1526-0.16860.91560.13260.91228.8647-34.347332.9977
303.90475.7768-0.4418.6219-0.88612.2214-0.36270.1734-0.637-0.06820.7143-0.66350.4532-0.32-0.34981.41520.2684-0.09991.0284-0.08870.91432.4076-38.489938.6105
313.80670.8312-1.54451.0848-1.52322.17550.16080.176-0.7150.1722-0.0270.35410.7985-0.50340.19481.0957-0.3943-0.07690.91540.52912.0199-26.1659-49.207464.8817
324.9845-0.2421.56911.23772.07294.275-0.284-0.14530.50851.3246-0.3879-0.0805-1.10890.08070.23150.9994-0.4207-0.10250.69210.15561.1191-26.5651-39.829765.9471
331.9948-0.6342-0.48283.5882-0.30843.95060.8070.3512-0.6242-1.0209-0.21130.82830.3926-0.2921-0.17021.4609-0.3232-0.18650.9570.07631.1037-23.4645-49.255348.6425
342.04171.4481-0.49723.01811.1761.34-0.56060.6327-0.2739-0.49190.11430.42250.3025-0.5747-0.35321.6298-0.9583-0.15750.69730.37651.9039-29.1231-48.920747.3781
352.2637-1.2808-0.50463.56331.8484.6160.4004-0.1491-1.36272.1944-0.4675-0.03111.6625-0.53440.22871.1648-0.358-0.21911.35330.45220.9536-11.5996-49.009865.5815
366.3255-3.8582-5.57088.6602-0.26088.9998-1.5151-0.9377-1.2688-0.97240.28010.74231.29990.78610.86751.3881-0.3202-0.21291.1210.22271.192-15.5711-51.63761.8135
372.5091-0.40373.4448.59671.09635.0299-0.3643-0.3289-1.8431-0.9882-0.4590.07770.8961-1.9030.58571.3685-0.5038-0.42581.09260.21721.5899-29.3757-48.705556.5116
381.45370.3274-1.896.9803-2.46773.01460.3026-0.2557-0.38490.5144-0.0243-0.42210.24970.8883-0.27991.59770.0578-0.38690.8941-0.21370.835328.848336.7763103.7611
399.201-0.56511.18826.0341.13368.54570.6562-0.3435-0.61550.2794-0.3898-0.26580.35870.5059-0.41160.864-0.0496-0.00830.61340.08720.4156-3.241324.123194.0158
401.77650.1332-1.21471.7852.9377.12920.48520.53020.4661-0.0069-0.72610.3130.5318-0.53790.34870.30050.0440.04390.63670.01870.5378-30.632111.614131.1855
414.87682.9768-1.03265.47822.70153.3987-0.02880.0665-0.44160.0276-1.7225-0.946-0.63360.42581.45331.3993-0.18430.29032.35970.85362.0145-41.308420.529939.8979
425.15813.06841.10318.14064.86223.2915-0.5989-0.17590.16320.7452-1.33672.08750.2979-1.20321.33270.9860.18490.41821.1502-0.04481.1781-37.43928.130538.6214
432.42970.9427-2.00570.4429-0.74142.7818-0.12130.2487-0.0882-0.147-0.3334-0.18340.5181-0.27980.49850.27740.09340.30411.14530.1340.5185-26.8629.843637.1751
446.7756-0.9052.24028.9099-0.69765.5351-0.13360.53280.31680.14780.6043-0.39190.2878-0.835-0.16430.4707-0.10190.27830.8881-0.10380.9188-19.045327.391926.9781
454.28451.3474-0.67447.71882.29332.3391-0.00810.4103-0.48-0.22110.5676-1.28090.39010.0848-0.49240.7871-0.0186-0.02010.90390.01040.694-11.1923-23.139819.4308
462.09152.654-3.66779.7178-4.776.47240.46350.17080.24450.27821.22110.75541.1611-0.5555-0.35810.8029-0.1043-0.46410.61-0.09470.7194-21.4203-28.013326.0225
479.24392.92240.60882.94020.76672.26690.2768-0.2305-0.5355-0.0087-0.5259-0.9232-0.2997-0.69440.2531.2207-0.2634-0.37510.9050.080.5663-17.4856-29.316729.5304
482.8999-0.72960.81520.47730.45552.40430.79850.5946-0.48030.5915-0.06120.94561.0699-0.0907-0.03730.6759-0.5892-0.08610.67950.26671.3885-32.6345-28.303523.189
496.59882.8191-3.80673.169-3.19228.45582.0926-1.13792.38390.55270.8253-0.0348-3.1709-0.3327-2.57732.8320.2632-0.5241.1955-0.04451.6367-5.438730.599310.3849
505.64914.31191.0227.33155.97136.8523-1.11721.30211.96310.708-1.5641-0.00061.42991.14591.40911.61110.05410.36921.97320.93522.2041-6.675234.14579.1091
510.6716-0.03650.17390.498-0.53570.6027-0.62121.01391.3667-1.4296-0.848-1.7822-0.35232.43531.27152.7937-1.11060.14243.80920.87272.2292.836637.35558.4219
524.39354.47885.20684.62735.3276.7666-0.9328-1.58921.64710.57480.73331.93850.1947-1.05380.24122.3244-0.2179-0.72532.2460.8093.1383-6.195940.941211.951
536.31111.9012-0.61585.1852-3.10041.9436-0.7675-0.7562-0.02160.3697-0.2047-0.2575-2.20091.13740.09861.57920.1192-0.06812.1123-0.0390.5149-2.704434.846216.5153
544.40973.00660.04026.18435.16066.3719-0.55430.42970.0365-1.38320.11491.89320.63390.38750.23161.2150.186-0.08070.81680.31980.8587-7.833820.82048.0085
556.79492.138-1.36221.86591.07042.4891-0.18810.76590.0489-0.2117-0.5708-0.12180.1997-0.92910.33811.09820.1274-0.33911.4826-0.11261.148-10.781810.39018.329
567.1258-6.09143.98715.2075-3.41925.40450.35810.2066-0.5460.3806-0.238-0.41360.13560.5548-0.20351.2426-0.4106-0.88231.24420.12451.1482-15.91132.430917.1844
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'R' and (resid 1 through 10 )R1 - 10
2X-RAY DIFFRACTION2chain 'T' and (resid 3 through 7 )T3 - 7
3X-RAY DIFFRACTION3chain 'T' and (resid 8 through 12 )T8 - 12
4X-RAY DIFFRACTION4chain 'T' and (resid 13 through 22 )T13 - 22
5X-RAY DIFFRACTION5chain 'T' and (resid 23 through 28 )T23 - 28
6X-RAY DIFFRACTION6chain 'N' and (resid 4 through 17 )N4 - 17
7X-RAY DIFFRACTION7chain 'A' and (resid 3 through 373 )A3 - 373
8X-RAY DIFFRACTION8chain 'A' and (resid 374 through 844 )A374 - 844
9X-RAY DIFFRACTION9chain 'A' and (resid 845 through 1446 )A845 - 1446
10X-RAY DIFFRACTION10chain 'B' and (resid 20 through 212 )B20 - 212
11X-RAY DIFFRACTION11chain 'B' and (resid 213 through 271 )B213 - 271
12X-RAY DIFFRACTION12chain 'B' and (resid 272 through 550 )B272 - 550
13X-RAY DIFFRACTION13chain 'B' and (resid 551 through 748 )B551 - 748
14X-RAY DIFFRACTION14chain 'B' and (resid 749 through 1022 )B749 - 1022
15X-RAY DIFFRACTION15chain 'B' and (resid 1023 through 1221 )B0
16X-RAY DIFFRACTION16chain 'C' and (resid 2 through 26 )C2 - 26
17X-RAY DIFFRACTION17chain 'C' and (resid 27 through 51 )C27 - 51
18X-RAY DIFFRACTION18chain 'C' and (resid 52 through 104 )C52 - 104
19X-RAY DIFFRACTION19chain 'C' and (resid 105 through 175 )C105 - 175
20X-RAY DIFFRACTION20chain 'C' and (resid 176 through 208 )C176 - 208
21X-RAY DIFFRACTION21chain 'C' and (resid 209 through 268 )C209 - 268
22X-RAY DIFFRACTION22chain 'E' and (resid 4 through 59 )E4 - 59
23X-RAY DIFFRACTION23chain 'E' and (resid 60 through 89 )E60 - 89
24X-RAY DIFFRACTION24chain 'E' and (resid 90 through 122 )E90 - 122
25X-RAY DIFFRACTION25chain 'E' and (resid 123 through 194 )E123 - 194
26X-RAY DIFFRACTION26chain 'E' and (resid 195 through 215 )E195 - 215
27X-RAY DIFFRACTION27chain 'F' and (resid 69 through 86 )F69 - 86
28X-RAY DIFFRACTION28chain 'F' and (resid 87 through 116 )F87 - 116
29X-RAY DIFFRACTION29chain 'F' and (resid 117 through 142 )F117 - 142
30X-RAY DIFFRACTION30chain 'F' and (resid 143 through 154 )F143 - 154
31X-RAY DIFFRACTION31chain 'H' and (resid 2 through 16 )H2 - 16
32X-RAY DIFFRACTION32chain 'H' and (resid 17 through 53 )H17 - 53
33X-RAY DIFFRACTION33chain 'H' and (resid 54 through 82 )H54 - 82
34X-RAY DIFFRACTION34chain 'H' and (resid 83 through 98 )H83 - 98
35X-RAY DIFFRACTION35chain 'H' and (resid 99 through 118 )H99 - 118
36X-RAY DIFFRACTION36chain 'H' and (resid 119 through 140 )H119 - 140
37X-RAY DIFFRACTION37chain 'H' and (resid 141 through 146 )H141 - 146
38X-RAY DIFFRACTION38chain 'I' and (resid 2 through 52 )I2 - 52
39X-RAY DIFFRACTION39chain 'I' and (resid 53 through 119 )I53 - 119
40X-RAY DIFFRACTION40chain 'J' and (resid 1 through 26 )J1 - 26
41X-RAY DIFFRACTION41chain 'J' and (resid 27 through 31 )J27 - 31
42X-RAY DIFFRACTION42chain 'J' and (resid 32 through 43 )J32 - 43
43X-RAY DIFFRACTION43chain 'J' and (resid 44 through 56 )J44 - 56
44X-RAY DIFFRACTION44chain 'J' and (resid 57 through 65 )J57 - 65
45X-RAY DIFFRACTION45chain 'K' and (resid 1 through 29 )K1 - 29
46X-RAY DIFFRACTION46chain 'K' and (resid 30 through 52 )K30 - 52
47X-RAY DIFFRACTION47chain 'K' and (resid 53 through 69 )K53 - 69
48X-RAY DIFFRACTION48chain 'K' and (resid 70 through 114 )K70 - 114
49X-RAY DIFFRACTION49chain 'L' and (resid 28 through 32 )L28 - 32
50X-RAY DIFFRACTION50chain 'L' and (resid 33 through 42 )L33 - 42
51X-RAY DIFFRACTION51chain 'L' and (resid 43 through 47 )L43 - 47
52X-RAY DIFFRACTION52chain 'L' and (resid 48 through 52 )L48 - 52
53X-RAY DIFFRACTION53chain 'L' and (resid 53 through 57 )L53 - 57
54X-RAY DIFFRACTION54chain 'L' and (resid 58 through 62 )L58 - 62
55X-RAY DIFFRACTION55chain 'L' and (resid 63 through 67 )L63 - 67
56X-RAY DIFFRACTION56chain 'L' and (resid 68 through 70 )L68 - 70

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