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- PDB-6upy: RNA polymerase II elongation complex with 5-guanidinohydantoin le... -

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Basic information

Entry
Database: PDB / ID: 6upy
TitleRNA polymerase II elongation complex with 5-guanidinohydantoin lesion in state 2E
Components
  • (DNA-directed RNA polymerase II subunit ...) x 5
  • (DNA-directed RNA polymerases I, II, and III subunit ...) x 5
  • Non-template strand DNA
  • RNA
  • Template strand DNA
KeywordsTRANSCRIPTION/RNA/DNA / RNA polymerase II / 5-guanidinohydantoin / elongation complex / DNA lesion / TRANSCRIPTION / TRANSCRIPTION-RNA-DNA 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 / termination of RNA polymerase II transcription / TP53 Regulates Transcription of DNA Repair Genes / RNA Polymerase II Promoter Escape ...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 / termination of RNA polymerase II transcription / 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 III transcription / RNA Polymerase II Pre-transcription Events / RNA-templated transcription / Formation of TC-NER Pre-Incision Complex / transcription initiation at RNA polymerase III promoter / RNA Polymerase I Promoter Escape / termination of RNA polymerase I transcription / Gap-filling DNA repair synthesis and ligation in TC-NER / transcription initiation at RNA polymerase I promoter / nucleolar large rRNA transcription by RNA polymerase I / Estrogen-dependent gene expression / maintenance of transcriptional fidelity during transcription elongation by RNA polymerase II / transcription by RNA polymerase III / Dual incision in TC-NER / translesion synthesis / RNA polymerase I complex / transcription elongation by RNA polymerase I / RNA polymerase III complex / RNA polymerase II, core complex / tRNA transcription by RNA polymerase III / transcription by RNA polymerase I / transcription-coupled nucleotide-excision repair / transcription initiation at RNA polymerase II promoter / transcription elongation by RNA polymerase II / ribonucleoside binding / DNA-directed RNA polymerase / cytoplasmic stress granule / DNA-directed RNA polymerase activity / peroxisome / ribosome biogenesis / nucleic acid binding / transcription by RNA polymerase II / protein dimerization activity / mRNA binding / nucleolus / mitochondrion / DNA binding / zinc ion binding / nucleoplasm / metal ion binding / nucleus / cytoplasm
Similarity search - Function
Dna-directed Rna Polymerases I, Ii, And Iii 27 Kd Polypeptide; Chain: A; domain 1 / RNA polymerase, Rpb5, N-terminal domain / RNA polymerase ii, chain L / Gyrase A; domain 2 - #140 / RPB5-like RNA polymerase subunit / N-terminal domain of TfIIb - #10 / RNA polymerase subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / RNA polymerase Rpb1, domain 3 / RNA polymerase, RBP11-like subunit ...Dna-directed Rna Polymerases I, Ii, And Iii 27 Kd Polypeptide; Chain: A; domain 1 / RNA polymerase, Rpb5, N-terminal domain / RNA polymerase ii, chain L / Gyrase A; domain 2 - #140 / RPB5-like RNA polymerase subunit / N-terminal domain of TfIIb - #10 / RNA polymerase subunit, RPB6/omega / Eukaryotic RPB6 RNA polymerase subunit / RNA polymerase Rpb1, domain 3 / RNA polymerase, RBP11-like subunit / Enzyme I; Chain A, domain 2 / N-terminal domain of TfIIb / Rubrerythrin, domain 2 / DNA-directed RNA polymerase, insert domain / RNA Polymerase Alpha Subunit; Chain A, domain 2 / RNA polymerase Rpb1 C-terminal repeat / RNA polymerase II, heptapeptide repeat, eukaryotic / Eukaryotic RNA polymerase II heptapeptide repeat. / RNA polymerase Rpb1, domain 6 / RNA polymerase Rpb1, domain 6 / Gyrase A; domain 2 / 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 / Homeodomain-like / Zinc finger TFIIS-type signature. / RNA polymerase Rpb2, domain 5 / RNA polymerase Rpb2, domain 5 / RNA polymerase Rpb2, domain 4 / RNA polymerase Rpb2, domain 4 / DNA-directed RNA polymerase, M/15kDa subunit / RNA polymerases M/15 Kd subunit / RNA polymerase subunit 9 / 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 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, 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, 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 Rpb11, 13-16kDa subunit, conserved site / DNA-directed RNA polymerase subunit Rpo11 / RNA polymerases L / 13 to 16 Kd subunits signature. / RNA polymerase subunit RPABC4/transcription elongation factor Spt4 / Zinc finger, TFIIS-type / Transcription factor S-II (TFIIS) / Zinc finger TFIIS-type profile. / C2C2 Zinc finger / DNA-directed RNA polymerase, RBP11-like dimerisation domain / RNA polymerase Rpb3/Rpb11 dimerisation domain / RNA polymerase, subunit H/Rpb5 C-terminal / DNA-directed RNA polymerase subunit Rpo5/Rpb5 / 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. / Single Sheet / Nucleic acid-binding proteins / Beta Complex / DNA-directed RNA polymerase, subunit beta-prime / RNA polymerase Rpb6 / RNA polymerase, subunit omega/Rpo6/RPB6 / RNA polymerase Rpb6 / RNA polymerase Rpb2, domain 2 superfamily / RNA polymerase Rpb1, domain 3 superfamily / RPB6/omega subunit-like superfamily / 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 / RNA polymerase Rpb1, clamp domain superfamily / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 3 / RNA polymerase Rpb1, domain 1 / RNA polymerase Rpb1, domain 1 / RNA polymerase, beta subunit, protrusion / RNA polymerase beta subunit / RNA polymerase, alpha subunit
Similarity search - Domain/homology
DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER / 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 ...DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER / 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 (brewer's yeast)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.4 Å
AuthorsOh, 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: Proc.Natl.Acad.Sci.USA / Year: 2020
Title: RNA polymerase II stalls on oxidative DNA damage via a torsion-latch mechanism involving lone pair-pi and CH-pi interactions.
Authors: Oh, J. / Fleming, A.M. / Xu, J. / Chong, J. / Burrows, C.J. / Wang, D.
History
DepositionOct 18, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 10, 2020Provider: repository / Type: Initial release
Revision 1.1Oct 11, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn / struct_conn_type
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id

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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)488,02323
Polymers486,97013
Non-polymers1,05310
Water00
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)168.536, 223.125, 193.062
Angle α, β, γ (deg.)90.000, 100.920, 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: 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 Template strand DNA


Mass: 8745.599 Da / Num. of mol.: 1 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)
#3: DNA chain Non-template strand DNA


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 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 / 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 / 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 / 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 / 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 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 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 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 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 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-ZN / ZINC ION


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


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#16: Chemical ChemComp-APC / DIPHOSPHOMETHYLPHOSPHONIC ACID ADENOSYL ESTER / ALPHA,BETA-METHYLENEADENOSINE-5'-TRIPHOSPHATE


Mass: 505.208 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C11H18N5O12P3 / Feature type: SUBJECT OF INVESTIGATION / Comment: AMP-CPP, energy-carrying molecule analogue*YM

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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: 3.66 Å3/Da / Density % sol: 66.39 % / Mosaicity: 0.15 °
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: 8.2.2 / Wavelength: 1.00003 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Sep 14, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.00003 Å / Relative weight: 1
ReflectionResolution: 3.29→49.22 Å / Num. obs: 105549 / % possible obs: 99.6 % / Redundancy: 7.7 % / Biso Wilson estimate: 89.89 Å2 / CC1/2: 0.986 / Rmerge(I) obs: 0.45 / Rpim(I) all: 0.173 / Rrim(I) all: 0.482 / Net I/σ(I): 6 / Num. measured all: 816457 / Scaling rejects: 8
Reflection shellResolution: 3.29→3.35 Å / Redundancy: 7.8 % / Rmerge(I) obs: 4.436 / Num. measured all: 40606 / Num. unique obs: 5201 / CC1/2: 0.278 / Rpim(I) all: 1.694 / Rrim(I) all: 4.75 / Net I/σ(I) obs: 0.7 / % possible all: 99.3

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
Aimless0.7.2data scaling
PDB_EXTRACT3.25data extraction
XDSdata reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6BLO

6blo


Resolution: 3.4→49.218 Å / SU ML: 0.53 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 32.74
RfactorNum. reflection% reflection
Rfree0.2824 1809 1.89 %
Rwork0.2273 --
obs0.2283 95532 99.49 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso max: 393.93 Å2 / Biso mean: 110.0914 Å2 / Biso min: 25.23 Å2
Refinement stepCycle: final / Resolution: 3.4→49.218 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27957 1016 40 0 29013
Biso mean--171.89 --
Num. residues----3580
LS refinement shell

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

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
3.4-3.49190.40921380.3537712899
3.4919-3.59460.3881380.3324715499
3.5946-3.71060.35631380.3001717199
3.7106-3.84320.35341380.2906715899
3.8432-3.9970.31151400.2699722299
3.997-4.17880.29881380.23637160100
4.1788-4.3990.27271400.21077214100
4.399-4.67440.28141400.19957226100
4.6744-5.0350.25581380.1987186100
5.035-5.54110.28311400.20877241100
5.5411-6.34150.31351400.21977256100
6.3415-7.98410.26181410.20867267100
7.9841-49.2180.20481400.18327340100
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)
13.97362.1679-0.71184.3243-0.81161.2270.61140.2712-0.1687-0.1041-0.4412-0.80010.31020.6207-0.28711.2003-0.0226-0.18310.91160.12731.024913.155812.693839.7283
22.12891.81520.36255.48892.33013.74460.21130.17370.3901-0.50640.2261-0.3473-0.45190.4594-0.54171.8579-0.07830.07291.9892-0.08112.320849.069311.174577.9593
30.01620.0065-0.18070.0127-0.0212.3157-0.2444-0.17120.14090.48920.1692-0.8238-0.43730.7872-0.00982.29540.2136-0.11041.65920.39592.175532.641711.962257.9156
42.27411.9456-0.41264.04980.92350.7679-0.24310.0119-0.1416-0.0814-0.3882-0.4352-0.6815-0.08940.78891.4812-0.2183-0.2280.7922-0.07940.873212.970211.966835.776
51.73081.27962.5461.29371.37364.3606-0.71960.54250.68980.1774-0.12150.47740.00340.4261.12681.9596-0.1587-0.1932.46310.07062.398545.171810.404674.6693
60.5796-0.27410.0390.6027-0.0971.00150.16730.02070.04580.1632-0.05-0.24640.2460.2162-0.10040.9929-0.1224-0.26770.45860.06260.622918.6352-4.253546.5557
70.2031-0.07560.04580.76650.02010.84790.0019-0.07640.03350.24650.1075-0.01280.04710.0899-0.10911.53070.0238-0.47910.6516-0.02050.827522.9361-18.600475.0079
81.2236-0.1980.01371.34360.15921.0748-0.08430.11820.5986-0.57090.1293-0.1127-0.39250.1884-0.01230.9837-0.2409-0.00260.57590.08850.5962-0.337442.350741.6315
90.8878-0.15432.13540.6817-0.03645.2849-0.2679-0.05320.16040.58640.1612-0.3701-0.38050.32460.20191.3143-0.3515-0.08720.6042-0.0010.705310.28830.151155.81
101.73820.02150.63350.6620.88731.7548-0.28230.05470.18360.17980.2808-0.21640.17240.1602-0.02911.1633-0.1989-0.23070.6353-0.06220.764124.260537.232378.7698
110.0339-0.16710.17350.7041-0.09181.1929-0.1116-0.0224-0.0506-0.02380.0495-0.5403-0.50180.49740.1329-0.2845-0.45540.33690.65280.10040.608510.78930.712146.6821
121.38930.30540.76632.44750.52691.75430.365-0.2361-0.01281.0234-0.0912-0.1832-0.1511-0.4163-0.04290.27440.06270.37790.68460.02120.2839-8.732736.64171.4541
130.62790.03810.28311.0590.27711.92680.1330.1917-0.024-0.0365-0.0107-0.1494-0.05790.1372-0.1020.546-0.1498-0.04150.44160.0630.4309-8.19189.762433.7738
141.1041-0.5750.40920.8869-0.00620.71880.19180.30990.291-0.0592-0.1678-0.44980.14690.3633-0.00380.9545-0.1089-0.16940.54050.11010.655323.863-4.890831.746
154.81680.5592-0.79426.4016-2.72574.8082-0.0389-0.4041-0.39670.2421-0.06860.37420.0747-0.1556-0.07680.9643-0.5705-0.14181.0440.16350.7005-44.0649-16.677729.9134
161.49680.28160.98780.74490.00920.6404-0.20020.1258-0.2032-0.66260.24750.11490.35110.00840.01760.9136-0.1863-0.04340.75820.06760.4309-24.886-1.777116.5155
171.85140.3609-0.62322.34350.26211.39620.05130.4355-0.1596-0.5935-0.05820.3543-0.1048-0.2154-0.08931.0450.0779-0.18170.88480.06640.4868-30.3339.841110.5598
180.9065-0.02230.06371.5822-0.50941.06650.3583-0.097-0.3350.1568-0.06780.30060.4194-0.2502-0.30731.2055-0.2877-0.34210.77930.09730.604-32.332-11.755531.9416
192.96561.0732-0.58890.8126-0.34594.5143-0.5569-0.83940.05240.29910.19940.3241-0.00810.03450.3722.51370.3831-0.92571.0871-0.10661.314940.5701-22.497595.2737
200.26670.35640.33860.4790.50060.9375-0.2605-0.89610.46261.2159-0.0389-0.2224-0.72350.06630.39562.90490.6695-1.22111.9349-0.30391.819643.5137-18.3104108.39
211.0983-0.7956-0.70631.19350.82421.0676-0.7628-0.84510.7111.08730.2967-0.5059-0.9049-0.09750.44352.35380.4712-1.1191.4236-0.25041.681852.2442-23.300895.0714
220.8982-1.775-0.82754.26460.93451.6215-1.2034-0.91471.29941.07181.5988-2.3538-0.64221.833-0.79821.79570.1507-0.9541.9125-0.59572.294856.8295-19.200688.0683
232.7880.0105-0.44011.9845-1.13332.77860.3546-0.14310.5364-0.2070.7882-1.1818-0.1491.3681-0.74711.87960.138-0.79721.6646-0.47731.951254.6929-12.096884.9805
242.0496-0.6044-0.03380.43280.82912.406-0.1518-0.25550.11850.42290.1627-0.61160.10230.1128-0.08561.44980.1759-0.61290.6643-0.03931.082340.7879-23.841670.3749
250.93450.21320.52690.04670.11890.2961-0.39650.65340.32440.70010.2359-1.22171.50091.82580.01281.51670.5712-0.20231.2665-0.17161.484846.176-36.896741.8223
261.14020.58910.97780.8916-0.11832.226-0.0510.4797-0.4476-0.00240.2968-0.440.53040.2206-0.31531.79890.3284-0.39380.75320.12430.893330.389-37.348644.4166
272.5331-0.2359-1.97411.91181.2842.1730.04320.4119-0.2009-0.0078-0.2209-0.0865-0.16060.3930.12631.04890.1623-0.17550.686-0.00720.711724.9848-28.999129.835
287.0898-1.3871.03264.62171.61622.1168-0.07570.3425-0.158-0.058-0.28190.0015-0.1189-0.41970.37681.43770.0577-0.14871.0369-0.07790.773418.5314-37.155919.8398
291.18360.6401-0.10029.3493-6.43514.52930.01040.07120.01550.01780.03440.5445-0.3913-0.8653-0.01261.37870.0193-0.32880.9987-0.0010.788918.1673-35.188627.5545
301.9333-0.51250.38060.9175-0.2771.6194-0.1940.25860.7842-0.14980.3365-0.23150.0101-0.0798-0.07442.04150.3051-0.18771.0217-0.20270.949931.9348-35.963733.3264
311.93311.86253.88692.92593.80097.8209-0.38450.3043-0.39340.4247-0.2455-0.4066-0.3085-0.19920.64051.54650.1919-0.09790.7752-0.3311.313139.6896-32.704142.5858
325.16222.63132.77956.5033-3.2495.8839-0.23910.4889-0.9665-0.2653-0.19830.00930.84570.22540.41911.46110.121-0.30080.7081-0.13951.068526.7771-40.750938.3286
331.49180.8826-0.35461.5316-1.34191.3517-0.16940.005-0.66020.32410.11430.12660.3987-0.04030.20061.3593-0.3807-0.02390.84410.51461.3883-26.7856-48.992264.9918
343.17841.51150.03984.33081.20781.9536-0.2609-0.0899-0.28860.0575-0.10330.1652-0.2282-0.05670.1951.3301-0.3373-0.05460.92430.14620.7877-24.7155-33.996265.1976
352.6331-0.2259-0.34620.96031.44692.1956-0.2505-0.4165-0.61860.15920.00750.39710.633-0.02490.19311.4542-0.6015-0.25230.90210.20421.3172-24.8148-47.007169.2363
360.414-0.23510.95954.2764-1.35272.3843-0.3848-0.0209-0.46440.32320.47770.2831-0.3048-0.4649-0.08350.9742-0.3196-0.01050.74030.41571.24-31.7932-42.424962.0607
371.55122.5168-3.4414.2658-5.85988.04770.08010.2325-0.7924-0.90090.0385-0.15890.42250.06450.00581.84340.0718-0.22810.8109-0.06811.18-21.2673-48.279441.705
385.2523.8032-2.22977.1308-2.21421.8315-0.58120.85450.6068-0.88340.40590.4998-0.2202-0.1770.14651.4599-0.873-0.39471.09520.10781.6452-31.9723-50.469245.0556
391.7039-0.30290.22841.8748-0.0372.9373-0.0791-0.1903-0.44070.267-0.1864-0.12120.34290.09840.06121.6415-0.6007-0.2771.10690.46291.2018-16.3369-45.615158.5006
402.5556-2.5379-0.00372.64760.07290.0371-0.0904-0.5292-0.65230.5571-0.002-0.21690.80290.6510.21962.3369-0.6999-0.32671.72830.55821.6004-10.6171-54.698574.6312
411.69730.1966-1.65814.5488-1.39372.2067-0.1738-0.4548-0.62560.5729-0.1637-0.1340.4950.21890.14271.5699-0.6318-0.33010.96420.49680.9199-16.6325-45.095663.6778
422.1176-1.33921.31711.56190.94025.2115-0.5413-0.0252-0.6725-0.4366-0.1421-0.39060.80150.45250.74282.3903-0.3983-0.41611.37740.44541.4257-14.3753-55.513260.3662
430.5875-1.2356-1.62845.53041.80249.4844-0.1726-0.0289-0.5183-0.0083-0.43090.41840.4707-0.39860.48911.2967-0.4542-0.39220.8210.4791.4232-29.7724-48.492356.4788
445.72144.4883-2.01614.6819-2.20683.33760.3413-0.15190.16070.2605-0.0690.09650.04910.208-0.05921.52880.0758-0.18340.7427-0.3980.670426.408642.904299.1559
450.0992-0.4515-0.05732.2298-0.2571.52720.2404-0.1008-0.13590.2073-0.0512-0.26790.04420.0655-0.1081.5854-0.1109-0.27610.7487-0.11190.968529.15334.3089105.1625
461.8557-0.5139-1.79051.36761.2045.58360.3204-0.2604-0.30580.0725-0.42740.1883-0.57220.38130.00861.2703-0.068-0.08270.8631-0.07790.5629-7.644127.14792.7092
475.9833-2.3961-1.3325.9090.42513.22550.3025-0.543-0.0846-0.7605-0.1737-0.1190.10060.19170.04091.705-0.2121-0.26360.96130.06290.6880.119720.97395.223
480.6753-0.6560.42631.0446-0.26390.3134-0.36680.2032-0.1035-0.76240.1627-0.01840.3199-0.1340.19990.2937-0.21040.03390.5810.21740.3764-25.03726.912329.619
493.4193-1.5317-2.42294.20920.57572.21950.39680.21180.4981-0.10040.02310.79960.1509-0.7581-0.09360.4147-0.190.0410.74070.1050.6372-36.296315.803233.8425
502.21220.1576-0.56180.05710.10230.58220.14530.03970.22970.2105-0.16450.3642-0.0087-0.1581-0.1117-0.1108-0.03750.37210.90030.06050.3974-33.85067.145138.1831
511.9789-1.70051.54573.0797-0.42271.70930.07240.23730.1738-0.15380.1315-0.0078-0.16580.05710.0410.1261-0.32870.17880.49010.12010.4541-20.472923.802129.3567
520.5665-0.8985-0.47021.6680.32461.6247-0.11010.3524-0.40470.3705-0.3319-0.4952-0.1014-0.80640.58570.74040.18240.11010.9440.0760.5646-9.5864-8.572820.0851
532.9457-0.31822.72922.0425-0.59342.56840.39310.2477-0.3355-0.2549-0.3606-0.72590.58550.6719-0.20861.2302-0.0574-0.10531.0564-0.0360.7723-12.9432-25.211815.6915
540.88570.687-1.26780.5387-0.97041.84840.1114-0.307-1.18010.3683-0.2374-0.17391.01840.58420.12082.14660.0259-0.51161.16840.10981.2348-11.1878-43.51128.4925
550.5412-0.5142-0.14763.4194-0.43642.06810.28110.1409-0.340.0534-0.19310.55080.5255-0.0434-0.01631.6988-0.1801-0.61240.5998-0.03110.6872-21.6204-27.93526.0737
560.83161.9090.44016.36471.18481.29910.6239-0.252-0.73750.2478-0.17830.7330.8325-0.7096-0.18111.5569-0.446-0.61960.94250.08980.8439-23.1945-36.721230.9438
577.06285.6686-0.70094.67980.13043.76340.25820.0306-0.4085-0.2581-0.0964-0.10460.6065-0.4013-0.16561.3034-0.1427-0.36320.58250.07960.5831-10.1209-18.721428.3751
585.05953.45640.42375.57232.04491.60390.2949-0.0335-1.0384-0.03420.1501-0.27660.7841-0.5526-0.13641.5953-0.2636-0.64260.68470.02880.9923-18.7749-37.535425.9586
592.0716-0.53880.5120.3391-0.43031.11450.28740.1963-0.3229-0.06970.22110.56240.4162-0.5862-0.16880.384-0.4925-0.11540.9005-0.04411.205-39.1185-24.074522.0793
601.993-0.2956-1.42510.35961.74688.45850.8354-0.9711.43120.02830.17260.5726-1.7084-0.8737-0.88492.68210.57550.38561.2416-0.20541.3811-7.499632.533512.2154
611.60171.62332.23593.81490.59414.6912-1.9291.0384-0.2424-1.15531.2966-0.2880.25250.53720.80652.0561-0.68840.01522.12140.75322.0659-1.875836.15257.832
622.70763.33490.5948.0551.02633.6051-0.1241-0.16240.70480.2876-0.32340.0747-2.13460.81920.4032.2779-0.4983-0.44771.22890.35790.8148-2.58833.425915.5313
633.92244.9335-1.95377.3517-3.43054.9727-0.43280.54820.4148-0.75010.05590.0051-0.95760.3460.56790.77750.1921-0.1491.07810.20640.4855-11.523611.249310.0689
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'R' and (resid 1 through 9 )R1 - 9
2X-RAY DIFFRACTION2chain 'T' and (resid 4 through 13 )T4 - 13
3X-RAY DIFFRACTION3chain 'T' and (resid 14 through 18 )T14 - 18
4X-RAY DIFFRACTION4chain 'T' and (resid 20 through 28 )T20 - 28
5X-RAY DIFFRACTION5chain 'N' and (resid 2 through 16 )N2 - 16
6X-RAY DIFFRACTION6chain 'A' and (resid 3 through 844 )A3 - 844
7X-RAY DIFFRACTION7chain 'A' and (resid 845 through 1446 )A845 - 1446
8X-RAY DIFFRACTION8chain 'B' and (resid 20 through 191 )B20 - 191
9X-RAY DIFFRACTION9chain 'B' and (resid 192 through 251 )B192 - 251
10X-RAY DIFFRACTION10chain 'B' and (resid 252 through 408 )B252 - 408
11X-RAY DIFFRACTION11chain 'B' and (resid 409 through 545 )B409 - 545
12X-RAY DIFFRACTION12chain 'B' and (resid 546 through 742 )B546 - 742
13X-RAY DIFFRACTION13chain 'B' and (resid 743 through 1071 )B743 - 1071
14X-RAY DIFFRACTION14chain 'B' and (resid 1072 through 1221 )B0
15X-RAY DIFFRACTION15chain 'C' and (resid 2 through 26 )C2 - 26
16X-RAY DIFFRACTION16chain 'C' and (resid 27 through 88 )C27 - 88
17X-RAY DIFFRACTION17chain 'C' and (resid 89 through 137 )C89 - 137
18X-RAY DIFFRACTION18chain 'C' and (resid 138 through 268 )C138 - 268
19X-RAY DIFFRACTION19chain 'E' and (resid 3 through 38 )E3 - 38
20X-RAY DIFFRACTION20chain 'E' and (resid 39 through 54 )E39 - 54
21X-RAY DIFFRACTION21chain 'E' and (resid 55 through 65 )E55 - 65
22X-RAY DIFFRACTION22chain 'E' and (resid 66 through 103 )E66 - 103
23X-RAY DIFFRACTION23chain 'E' and (resid 104 through 136 )E104 - 136
24X-RAY DIFFRACTION24chain 'E' and (resid 137 through 215 )E137 - 215
25X-RAY DIFFRACTION25chain 'F' and (resid 69 through 78 )F69 - 78
26X-RAY DIFFRACTION26chain 'F' and (resid 79 through 86 )F79 - 86
27X-RAY DIFFRACTION27chain 'F' and (resid 87 through 103 )F87 - 103
28X-RAY DIFFRACTION28chain 'F' and (resid 104 through 116 )F104 - 116
29X-RAY DIFFRACTION29chain 'F' and (resid 117 through 126 )F117 - 126
30X-RAY DIFFRACTION30chain 'F' and (resid 127 through 137 )F127 - 137
31X-RAY DIFFRACTION31chain 'F' and (resid 138 through 147 )F138 - 147
32X-RAY DIFFRACTION32chain 'F' and (resid 148 through 154 )F148 - 154
33X-RAY DIFFRACTION33chain 'H' and (resid 2 through 16 )H2 - 16
34X-RAY DIFFRACTION34chain 'H' and (resid 17 through 30 )H17 - 30
35X-RAY DIFFRACTION35chain 'H' and (resid 31 through 43 )H31 - 43
36X-RAY DIFFRACTION36chain 'H' and (resid 44 through 60 )H44 - 60
37X-RAY DIFFRACTION37chain 'H' and (resid 61 through 82 )H61 - 82
38X-RAY DIFFRACTION38chain 'H' and (resid 83 through 94 )H83 - 94
39X-RAY DIFFRACTION39chain 'H' and (resid 95 through 105 )H95 - 105
40X-RAY DIFFRACTION40chain 'H' and (resid 106 through 111 )H106 - 111
41X-RAY DIFFRACTION41chain 'H' and (resid 112 through 127 )H112 - 127
42X-RAY DIFFRACTION42chain 'H' and (resid 128 through 140 )H128 - 140
43X-RAY DIFFRACTION43chain 'H' and (resid 141 through 146 )H141 - 146
44X-RAY DIFFRACTION44chain 'I' and (resid 2 through 13 )I2 - 13
45X-RAY DIFFRACTION45chain 'I' and (resid 14 through 52 )I14 - 52
46X-RAY DIFFRACTION46chain 'I' and (resid 53 through 87 )I53 - 87
47X-RAY DIFFRACTION47chain 'I' and (resid 88 through 118 )I88 - 118
48X-RAY DIFFRACTION48chain 'J' and (resid 1 through 10 )J1 - 10
49X-RAY DIFFRACTION49chain 'J' and (resid 11 through 31 )J11 - 31
50X-RAY DIFFRACTION50chain 'J' and (resid 32 through 51 )J32 - 51
51X-RAY DIFFRACTION51chain 'J' and (resid 52 through 65 )J52 - 65
52X-RAY DIFFRACTION52chain 'K' and (resid 1 through 9 )K1 - 9
53X-RAY DIFFRACTION53chain 'K' and (resid 10 through 23 )K10 - 23
54X-RAY DIFFRACTION54chain 'K' and (resid 24 through 29 )K24 - 29
55X-RAY DIFFRACTION55chain 'K' and (resid 30 through 52 )K30 - 52
56X-RAY DIFFRACTION56chain 'K' and (resid 53 through 62 )K53 - 62
57X-RAY DIFFRACTION57chain 'K' and (resid 63 through 69 )K63 - 69
58X-RAY DIFFRACTION58chain 'K' and (resid 70 through 82 )K70 - 82
59X-RAY DIFFRACTION59chain 'K' and (resid 83 through 114 )K83 - 114
60X-RAY DIFFRACTION60chain 'L' and (resid 28 through 36 )L28 - 36
61X-RAY DIFFRACTION61chain 'L' and (resid 37 through 51 )L37 - 51
62X-RAY DIFFRACTION62chain 'L' and (resid 52 through 58 )L52 - 58
63X-RAY DIFFRACTION63chain 'L' and (resid 59 through 70 )L59 - 70

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