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- PDB-7dcs: Crystal structure of HSF1 DNA-binding domain in complex with 3-si... -

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Basic information

Entry
Database: PDB / ID: 7dcs
TitleCrystal structure of HSF1 DNA-binding domain in complex with 3-site HSE DNA (23 bp)
Components
  • DNA (5'-D(*AP*TP*CP*CP*GP*CP*GP*AP*AP*TP*AP*TP*TP*CP*TP*AP*GP*AP*AP*CP*GP*CP*C)-3')
  • DNA (5'-D(*TP*GP*GP*CP*GP*TP*TP*CP*TP*AP*GP*AP*AP*TP*AP*TP*TP*CP*GP*CP*GP*GP*A)-3')
  • Heat shock factor protein 1
KeywordsDNA BINDING PROTEIN/DNA / DNA BINDING PROTEIN-DNA COMPLEX
Function / homology
Function and homology information


cellular response to nitroglycerin / response to hypobaric hypoxia / sequence-specific single stranded DNA binding / cellular response to diamide / cellular response to L-glutamine / negative regulation of double-strand break repair via nonhomologous end joining / positive regulation of apoptotic DNA fragmentation / positive regulation of stress granule assembly / response to peptide / cellular response to sodium arsenite ...cellular response to nitroglycerin / response to hypobaric hypoxia / sequence-specific single stranded DNA binding / cellular response to diamide / cellular response to L-glutamine / negative regulation of double-strand break repair via nonhomologous end joining / positive regulation of apoptotic DNA fragmentation / positive regulation of stress granule assembly / response to peptide / cellular response to sodium arsenite / translation elongation factor binding / negative regulation of inclusion body assembly / positive regulation of inclusion body assembly / nuclear stress granule / positive regulation of macrophage differentiation / cellular response to potassium ion / protein folding chaperone complex / negative regulation of cardiac muscle cell apoptotic process / RNA polymerase II intronic transcription regulatory region sequence-specific DNA binding / STAT family protein binding / response to psychosocial stress / cellular response to cadmium ion / mitotic spindle pole / response to testosterone / general transcription initiation factor binding / cellular response to angiotensin / Regulation of HSF1-mediated heat shock response / HSF1-dependent transactivation / mRNA transport / cellular response to unfolded protein / Mitochondrial unfolded protein response (UPRmt) / HSF1 activation / negative regulation of protein-containing complex assembly / Attenuation phase / heterochromatin / regulation of cellular response to heat / cellular response to copper ion / heat shock protein binding / response to nutrient / positive regulation of mitotic cell cycle / positive regulation of DNA-binding transcription factor activity / positive regulation of apoptotic signaling pathway / response to activity / promoter-specific chromatin binding / cellular response to estradiol stimulus / Hsp90 protein binding / defense response / euchromatin / cellular response to gamma radiation / PML body / kinetochore / chromatin DNA binding / DNA-binding transcription repressor activity, RNA polymerase II-specific / cellular response to hydrogen peroxide / mRNA processing / Aggrephagy / sequence-specific double-stranded DNA binding / MAPK cascade / cellular response to xenobiotic stimulus / positive regulation of cold-induced thermogenesis / cellular response to heat / cellular response to lipopolysaccharide / DNA-binding transcription activator activity, RNA polymerase II-specific / protein-containing complex assembly / sequence-specific DNA binding / DNA-binding transcription factor activity, RNA polymerase II-specific / transcription cis-regulatory region binding / RNA polymerase II cis-regulatory region sequence-specific DNA binding / protein heterodimerization activity / DNA-binding transcription factor activity / ribonucleoprotein complex / negative regulation of gene expression / DNA repair / centrosome / positive regulation of gene expression / regulation of transcription by RNA polymerase II / protein kinase binding / chromatin / perinuclear region of cytoplasm / negative regulation of transcription by RNA polymerase II / positive regulation of transcription by RNA polymerase II / DNA binding / nucleoplasm / identical protein binding / nucleus / cytosol / cytoplasm
Similarity search - Function
Vertebrate heat shock transcription factor, C-terminal domain / Vertebrate heat shock transcription factor / HSF-type DNA-binding domain signature. / Heat shock factor (HSF)-type, DNA-binding / HSF-type DNA-binding / heat shock factor / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily
Similarity search - Domain/homology
DNA / DNA (> 10) / Heat shock factor protein 1
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsFeng, N. / Liu, W.
CitationJournal: Iscience / Year: 2021
Title: Structures of heat shock factor trimers bound to DNA.
Authors: Feng, N. / Feng, H. / Wang, S. / Punekar, A.S. / Ladenstein, R. / Wang, D.C. / Zhang, Q. / Ding, J. / Liu, W.
History
DepositionOct 27, 2020Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 14, 2021Provider: repository / Type: Initial release
Revision 1.1Sep 15, 2021Group: Database references / Structure summary
Category: audit_author / citation ...audit_author / citation / citation_author / database_2
Item: _audit_author.name / _citation.country ..._audit_author.name / _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Heat shock factor protein 1
B: Heat shock factor protein 1
C: Heat shock factor protein 1
D: Heat shock factor protein 1
E: Heat shock factor protein 1
F: Heat shock factor protein 1
G: DNA (5'-D(*TP*GP*GP*CP*GP*TP*TP*CP*TP*AP*GP*AP*AP*TP*AP*TP*TP*CP*GP*CP*GP*GP*A)-3')
H: DNA (5'-D(*AP*TP*CP*CP*GP*CP*GP*AP*AP*TP*AP*TP*TP*CP*TP*AP*GP*AP*AP*CP*GP*CP*C)-3')
I: DNA (5'-D(*TP*GP*GP*CP*GP*TP*TP*CP*TP*AP*GP*AP*AP*TP*AP*TP*TP*CP*GP*CP*GP*GP*A)-3')
J: DNA (5'-D(*AP*TP*CP*CP*GP*CP*GP*AP*AP*TP*AP*TP*TP*CP*TP*AP*GP*AP*AP*CP*GP*CP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)107,64115
Polymers107,52610
Non-polymers1155
Water7,044391
1
A: Heat shock factor protein 1
B: Heat shock factor protein 1
C: Heat shock factor protein 1
G: DNA (5'-D(*TP*GP*GP*CP*GP*TP*TP*CP*TP*AP*GP*AP*AP*TP*AP*TP*TP*CP*GP*CP*GP*GP*A)-3')
H: DNA (5'-D(*AP*TP*CP*CP*GP*CP*GP*AP*AP*TP*AP*TP*TP*CP*TP*AP*GP*AP*AP*CP*GP*CP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,8328
Polymers53,7635
Non-polymers693
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7760 Å2
ΔGint-59 kcal/mol
Surface area20430 Å2
MethodPISA
2
D: Heat shock factor protein 1
E: Heat shock factor protein 1
F: Heat shock factor protein 1
I: DNA (5'-D(*TP*GP*GP*CP*GP*TP*TP*CP*TP*AP*GP*AP*AP*TP*AP*TP*TP*CP*GP*CP*GP*GP*A)-3')
J: DNA (5'-D(*AP*TP*CP*CP*GP*CP*GP*AP*AP*TP*AP*TP*TP*CP*TP*AP*GP*AP*AP*CP*GP*CP*C)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)53,8097
Polymers53,7635
Non-polymers462
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7820 Å2
ΔGint-53 kcal/mol
Surface area20650 Å2
MethodPISA
Unit cell
Length a, b, c (Å)86.720, 93.720, 142.370
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain G and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))
21(chain H and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))
12(chain A and (resid 15 through 83 or resid 97 through 119))
22(chain B and (resid 15 through 83 or resid 97 through 119))
32(chain C and (resid 15 through 83 or resid 97 through 119))
42(chain D and (resid 15 through 83 or resid 97 through 119))
52(chain E and (resid 15 through 83 or resid 97 through 119))
62(chain F and (resid 15 through 83 or resid 97 through 119))
13(chain I and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))
23(chain J and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111DTDTDTDT(chain G and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))GG56
121DCDCDCDC(chain G and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))GG78
131DGDGDCDC(chain G and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))GG10 - 1711 - 18
141DGDGDGDG(chain G and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))GG2021
151DADADADA(chain G and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))GG2223
211DTDTDTDT(chain H and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))HH12
221DCDCDCDC(chain H and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))HH34
231DGDGDCDC(chain H and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))HH6 - 137 - 14
241DGDGDGDG(chain H and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))HH1617
251DADADADA(chain H and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))HH1819
112VALVALHISHIS(chain A and (resid 15 through 83 or resid 97 through 119))AA15 - 838 - 76
122THRTHRVALVAL(chain A and (resid 15 through 83 or resid 97 through 119))AA97 - 11990 - 112
212VALVALHISHIS(chain B and (resid 15 through 83 or resid 97 through 119))BB15 - 838 - 76
222THRTHRVALVAL(chain B and (resid 15 through 83 or resid 97 through 119))BB97 - 11990 - 112
312VALVALHISHIS(chain C and (resid 15 through 83 or resid 97 through 119))CC15 - 838 - 76
322THRTHRVALVAL(chain C and (resid 15 through 83 or resid 97 through 119))CC97 - 11990 - 112
412VALVALHISHIS(chain D and (resid 15 through 83 or resid 97 through 119))DD15 - 838 - 76
422THRTHRVALVAL(chain D and (resid 15 through 83 or resid 97 through 119))DD97 - 11990 - 112
512VALVALHISHIS(chain E and (resid 15 through 83 or resid 97 through 119))EE15 - 838 - 76
522THRTHRVALVAL(chain E and (resid 15 through 83 or resid 97 through 119))EE97 - 11990 - 112
612VALVALHISHIS(chain F and (resid 15 through 83 or resid 97 through 119))FF15 - 838 - 76
622THRTHRVALVAL(chain F and (resid 15 through 83 or resid 97 through 119))FF97 - 11990 - 112
113DTDTDTDT(chain I and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))II56
123DCDCDCDC(chain I and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))II78
133DGDGDCDC(chain I and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))II10 - 1711 - 18
143DGDGDGDG(chain I and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))II2021
153DADADADA(chain I and (resid 5 or resid 7 or resid 10 through 17 or resid 20 or resid 22))II2223
213DTDTDTDT(chain J and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))JJ12
223DCDCDCDC(chain J and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))JJ34
233DGDGDCDC(chain J and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))JJ6 - 137 - 14
243DGDGDGDG(chain J and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))JJ1617
253DADADADA(chain J and (resid 1 or resid 3 or resid 6 through 13 or resid 16 or resid 18))JJ1819

NCS ensembles :
ID
1
2
3

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Components

#1: Protein
Heat shock factor protein 1 / HSF 1 / Heat shock transcription factor 1 / HSTF 1


Mass: 13214.025 Da / Num. of mol.: 6 / Fragment: UNP residues 15-120
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HSF1, HSTF1 / Production host: Escherichia coli K-12 (bacteria) / Strain (production host): K-12 / References: UniProt: Q00613
#2: DNA chain DNA (5'-D(*TP*GP*GP*CP*GP*TP*TP*CP*TP*AP*GP*AP*AP*TP*AP*TP*TP*CP*GP*CP*GP*GP*A)-3')


Mass: 7111.594 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: DNA satellites (virus)
#3: DNA chain DNA (5'-D(*AP*TP*CP*CP*GP*CP*GP*AP*AP*TP*AP*TP*TP*CP*TP*AP*GP*AP*AP*CP*GP*CP*C)-3')


Mass: 7009.549 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: DNA satellites (virus)
#4: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: Na
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 391 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 2.69 Å3/Da / Density % sol: 58.94 %
Description: THE ENTRY CONTAINS FRIEDEL PAIRS IN I/F_PLUS/MINUS COLUMNS.
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 2% v/v Tacsimate pH 6.0, 0.1 M Bis-Tris pH 6.4, 21% (w/v) PEG 3350

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Data collection

DiffractionMean temperature: 80 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL18U1 / Wavelength: 0.97778 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Nov 22, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97778 Å / Relative weight: 1
ReflectionResolution: 2.4→86.72 Å / Num. obs: 41724 / % possible obs: 99.7 % / Redundancy: 12.1 % / Rpim(I) all: 0.03 / Net I/σ(I): 14.5
Reflection shellResolution: 2.4→2.53 Å / Mean I/σ(I) obs: 2.2 / Rpim(I) all: 0.317

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Processing

Software
NameVersionClassification
PHENIX1.12_2829refinement
PDB_EXTRACT3.25data extraction
HKL-2000data reduction
HKL-2000data scaling
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5HDG

5hdg


Resolution: 2.4→19.876 Å / SU ML: 0.27 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 24.78 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2251 2091 5.01 %
Rwork0.1951 39633 -
obs0.1966 41724 90.77 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 166.29 Å2 / Biso mean: 51.9289 Å2 / Biso min: 19.02 Å2
Refinement stepCycle: final / Resolution: 2.4→19.876 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms4820 1874 5 391 7090
Biso mean--43.27 45.71 -
Num. residues----676
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0067058
X-RAY DIFFRACTIONf_angle_d0.9719930
X-RAY DIFFRACTIONf_chiral_restr0.0591065
X-RAY DIFFRACTIONf_plane_restr0.006955
X-RAY DIFFRACTIONf_dihedral_angle_d17.383818
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11G210X-RAY DIFFRACTION11.523TORSIONAL
12H210X-RAY DIFFRACTION11.523TORSIONAL
21A2706X-RAY DIFFRACTION11.523TORSIONAL
22B2706X-RAY DIFFRACTION11.523TORSIONAL
23C2706X-RAY DIFFRACTION11.523TORSIONAL
24D2706X-RAY DIFFRACTION11.523TORSIONAL
25E2706X-RAY DIFFRACTION11.523TORSIONAL
26F2706X-RAY DIFFRACTION11.523TORSIONAL
31I210X-RAY DIFFRACTION11.523TORSIONAL
32J210X-RAY DIFFRACTION11.523TORSIONAL
LS refinement shell

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

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.4001-2.45580.32771000.2689185765
2.4558-2.51710.3019940.2506196468
2.5171-2.5850.30761140.2563213474
2.585-2.66090.27411070.2586229780
2.6609-2.74660.26531180.249245185
2.7466-2.84450.33141510.2508266992
2.8445-2.9580.28911300.2572282598
2.958-3.09220.2881580.24732919100
3.0922-3.25450.21681630.2145284699
3.2545-3.45750.23051820.19122878100
3.4575-3.72280.23691580.2007285999
3.7228-4.09450.20731490.1722936100
4.0945-4.68020.1891490.14632952100
4.6802-5.87130.18561600.1586295899
5.8713-19.870.17281580.17553088100
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)
10.00460.0016-0.01110.0051-0.00150.016-0.0114-0.1364-0.07670.0132-0.175-0.08220.1660.1045-0.00010.2251-0.0612-0.00750.46120.10290.3627-16.57011.3219-3.8737
20.0053-0.0032-0.00460.0098-0.00580.0177-0.0451-0.05510.07030.0563-0.0282-0.02910.020.0005-0.00040.4093-0.1622-0.03540.52960.03490.4022-17.40279.89812.9443
30.0388-0.0187-0.00240.03030.00610.00170.0001-0.0053-0.01850.0066-0.0109-0.0351-0.00730.01520.0070.13430.0454-0.06280.54050.0140.4357-7.63811.5162-8.3638
40.02380.0207-0.03040.0258-0.02240.0430.0033-0.02380.001-0.00830.0075-0.0403-0.00640.0503-0.01680.1770.0480.10650.41350.04820.4371-11.65075.4495-13.713
50.00910.00280.00820.01140.00120.0090.0012-0.03010.0106-0.0062-0.01110.0062-0.00730.01440.00150.0651-0.10860.16640.4007-0.05640.2975-22.349310.5565-11.9815
60.0005-0.00080.00340.0027-0.00840.0348-0.0074-0.0231-0.00210.0213-0.05140.0071-0.0573-0.01120.00020.2681-0.04630.0940.3678-0.10270.3482-26.276713.4513-3.6537
70.0128-0.00810.01240.0130.00230.01280.0823-0.14870.0757-0.01560.0219-0.0590.019-0.09520.00020.3458-0.14610.07150.5085-0.04080.3378-22.7029.1340.9647
80.0113-0.0060.00360.0117-0.00260.00270.02430.0137-0.04310.0286-0.0124-0.02190.0148-0.0489-00.4117-0.14640.08730.53020.05620.2951-28.4269-3.8597-2.8197
90.00310.0067-0.02610.0199-0.03410.21230.04640.0141-0.0181-0.01190.0116-0.02380.012-0.04420.02290.1319-0.02810.030.40670.0110.4159-31.93445.2692-12.5072
100.01910.03620.02350.11690.24370.7871-0.16550.07150.06-0.2149-0.0019-0.1962-0.18810.1753-0.06010.198-0.05840.02650.3214-0.06970.32-6.756433.1876-20.853
110.04790.0088-0.04040.0405-0.02920.10410.0067-0.0516-0.02910.0385-0.024-0.05970.03780.1321-0.07010.1973-0.0058-0.13540.4091-0.03810.3698-6.538628.1978-10.0345
120.0007-0.0031-0.00150.0187-0.00470.0149-0.047-0.03980.00070.00970.00090.0126-0.0141-0.0091-0.00010.2936-0.01380.03650.3591-0.05420.1613-14.115730.0026-7.7158
130.00860.00460.00810.0206-0.00540.011-0.0835-0.0107-0.01410.0647-0.05820.10270.0185-0.0266-0.02730.18410.0026-0.02590.3117-0.04370.2869-18.381127.2155-16.9178
140.0281-0.02670.01530.0404-0.01310.0074-0.1085-0.0118-0.0278-0.0148-0.0441-0.0246-0.0471-0.05120.00050.21180.0308-0.08250.3898-0.0130.34-17.363527.6571-25.1278
150.00420.0010.00230.0004-0.00080.00060.0434-0.02770.0003-0.04-0.0080.0073-0.05180.02110.00010.53690.1628-0.01070.7153-0.03090.8075-7.58212.3444-26.4388
160.01-0.0010.00750.01250.00450.0114-0.22770.0468-0.0547-0.03160.008-0.0640.00130.053-0.00040.3471-0.12410.00380.3879-0.04670.3733-10.593231.4322-27.7713
170.0151-0.013-0.00090.01040.001-0.0005-0.04230.0278-0.0001-0.03650.04660.0541-0.1785-0.07450.00030.5466-0.0103-0.19940.37420.00750.3583-19.462639.5703-25.1361
180.56740.24760.12970.14070.10490.0971-0.0890.06030.0146-0.1027-0.17010.05750.29830.2268-0.37320.41890.46630.260.35330.05130.2807-8.58362.7669-41.9345
190.01630.0177-0.00190.02730.01090.02910.02540.01140.0152-0.0160.0171-0.05670.02860.07140.04270.48260.42480.2420.38160.04720.5774-6.0652-2.801-31.4234
200.12240.01060.01770.05260.08080.1164-0.04710.0212-0.058-0.0202-0.08610.05080.1247-0.0609-0.13440.42570.12340.23770.293-0.02420.4094-16.7294-1.1087-31.9555
210.02970.01560.02470.01230.01570.0176-0.02530.0303-0.0536-0.07720.0074-0.01230.0783-0.01070.00390.44570.15670.17070.3418-0.06850.4678-18.3274-4.6571-43.9468
220.22570.00780.1360.01110.00320.0845-0.010.18560.0847-0.0295-0.14790.04660.21310.0858-0.08170.50330.12350.15230.41960.02010.3374-14.8772.656-47.6231
230.01450.0215-0.00970.053-0.02720.0188-0.00150.06720.05340.0521-0.05940.033-0.042-0.0393-0.00370.32730.1002-0.0070.39570.03970.4987-21.190510.5805-42.4367
240.0176-0.00330.00510.0074-0.01390.02880.10670.30160.1442-0.0182-0.0066-0.13840.0181-0.11240.00020.2121-0.009-0.01370.40110.06920.2556-37.8148-47.9122-77.9899
250.10540.0346-0.01440.0224-0.0160.0155-0.00610.02120.0027-0.0437-0.0064-0.0263-0.02630.05150.00060.2508-0.05570.04350.56360.05640.218-26.4525-55.2841-77.0273
260.05040.01320.05550.00320.01240.05760.040.0262-0.00740.00230.0345-0.0281-0.020.00490.06040.1525-0.23770.00080.31760.10140.2609-27.2923-49.3764-70.2823
270.0306-0.01110.00030.0173-0.01970.0597-0.01910.0722-0.1351-0.05770.09440.06480.0973-0.1390.02180.2565-0.08050.01050.31870.00180.2213-40.616-57.2347-71.5789
280.0021-0.00430.00080.0133-0.00280.0019-0.00620.05630.1110.0533-0.05790.0042-0.0884-0.115-0.00330.2650.03930.04320.49870.08780.3298-47.3208-43.4719-74.1453
290.0367-0.01180.02670.0161-0.0160.02770.0082-0.01490.0310.036-0.016-0.0101-0.0422-0.0412-0.00110.3513-0.01120.1060.49810.13980.4082-45.5531-49.3564-61.0817
300.0079-0.0026-0.00090.0266-0.00030.00770.00790.1374-0.0551-0.21780.0578-0.09680.26340.30750.00060.57260.08550.16860.50060.00830.3377-18.4774-76.4669-67.0661
310.0068-0.003-0.00180.06150.00090.0035-0.05340.1107-0.0325-0.0589-0.02490.0894-0.01070.0777-0.00220.7595-0.0845-0.03340.5064-0.00540.2681-26.7203-72.3915-75.6992
320.0047-0.00710.00110.019-0.00380.0014-0.0746-0.0474-0.0261-0.05850.08160.10770.04160.1195-0.00050.4011-0.0543-0.00390.30710.04380.2972-29.4798-71.5653-62.0335
33-0.00030.00040.000400.00030.0039-0.0630.01370.05150.0135-0.039-0.0345-0.02990.0121-0.00010.3508-0.2430.01410.3976-0.05760.3914-16.3168-60.4564-58.3264
340.009-0.0254-0.00820.1493-0.02010.03020.04140.0018-0.043-0.00780.0183-0.00660.0095-0.0022-0.00230.608-0.1459-0.04850.5640.1430.5305-18.1861-51.3588-62.9455
350.00350.005-0.00420.0094-0.00320.0040.02250.01270.0947-0.05910.0234-0.0150.01210.02970.00050.4382-0.1760.04280.33870.14030.5036-16.6678-61.542-66.0882
360.00140.00120.00220.0033-0.00050.0035-0.012-0.01930.0092-0.0166-0.0327-0.00010.07830.0719-00.38530.15770.12360.41110.01370.3817-18.523-79.4321-57.2192
370.01480.00440.00350.0112-0.00550.00430.0299-0.04-0.0265-0.0308-0.0050.03310.08890.0251-0.00030.58360.03670.01750.32010.0260.4556-27.6684-83.5311-56.6807
380.13980.13420.02530.11340.0207-0.0009-0.0119-0.10140.17030.1321-0.0332-0.2083-0.19650.2788-0.06580.4912-0.8-0.47210.6150.01050.4237-10.2348-46.0613-47.277
390.00760.00160.01220.02520.01010.0317-0.01190.0047-0.0127-0.0048-0.0013-0.0309-0.01080.0124-0.01570.7655-0.414-0.00920.44750.13970.6342-12.6901-37.4999-57.3087
400.0168-0.0346-0.00150.0730.00110.01820.01910.0070.0354-0.0193-0.0039-0.0305-0.03980.02370.01580.5581-0.4807-0.01820.36720.18380.2745-17.6573-44.8592-58.3125
410.0092-0.00960.00470.0111-0.00390.00120.0105-0.01560.11430.0414-0.0083-0.0331-0.02280.0206-0.01070.7131-0.2893-0.12160.25230.09670.3752-23.4513-42.3044-48.5354
42-0.00020.0016-0.00220.0009-0.00050.0024-0.0047-0.03610.09570.01460.0446-0.05380.0187-0.02230.04440.6421-0.3966-0.08510.4418-0.06660.5117-18.2848-39.3245-40.3354
430.0134-0.009-0.01430.0266-0.01140.0411-0.0493-0.01420.0741-0.0061-0.05090.0366-0.10290.0408-0.07670.6523-0.4373-0.16650.6307-0.0430.4456-13.4662-46.7122-39.3254
440.03040.03230.01630.04640.02260.01070.0533-0.0555-0.041-0.02660.0346-0.0362-0.0028-0.0020.09750.5856-0.4162-0.09920.54650.14210.3296-21.2931-54.7659-40.9962
450.0146-0.0458-0.00230.13530.00260.01540.010.0150.05390.0414-0.01260.1724-0.0545-0.0503-0.00620.3510.11770.03440.3543-0.21770.5609-29.113939.7794-12.8853
460.0588-0.08570.11610.1687-0.21030.3780.12790.1238-0.0191-0.1267-0.18290.19640.3634-0.25670.22510.3211-0.01080.110.3541-0.14480.3527-26.37785.2615-23.5123
470.0221-0.0046-0.01540.01290.0130.019-0.00280.01070.0224-0.0081-0.02460.003-0.04740.023-0.09071.0726-0.0165-0.05130.4869-0.64280.8982-24.4557-15.9618-37.2828
480.0230.0228-0.00330.0254-0.02450.1107-0.0346-0.069-0.0845-0.0584-0.0171-0.01370.0239-0.07070.03520.2878-0.11340.18450.464-0.19290.3558-29.8411-1.7097-27.043
490.23090.07510.04070.1791-0.01710.06090.0459-0.05180.10970.0435-0.19620.1495-0.0444-0.0488-0.28740.06150.05380.15820.3846-0.2150.3245-25.589219.3352-17.2661
500.12180.05320.04250.10920.01680.0154-0.0101-0.01380.04420.025-0.0138-0.0167-0.0517-0.0325-0.04720.8857-0.08690.27360.6502-0.44960.8677-27.198438.3268-3.7386
510.00420.00420.00330.0018-0.00290.004-0.0403-0.0611-0.04580.0285-0.04160.11770.0582-0.019-00.6542-0.16820.00890.223-0.06940.8347-42.1795-84.0983-62.901
520.0123-0.01490.01970.0348-0.04930.04540.1461-0.2178-0.2088-0.0172-0.07840.23340.1076-0.0092-0.00030.4207-0.1178-0.04720.34890.03910.3282-36.9202-61.3041-59.578
530.1137-0.1425-0.01720.17050.01610.048-0.0015-0.18120.2572-0.0073-0.1240.0565-0.092-0.1056-0.19050.7693-0.0703-0.08960.0672-0.30910.3866-32.5645-34.3433-48.1626
540.0113-0.0512-0.0030.22830.01610.0017-0.01520.0345-0.0751-0.0262-0.0221-0.02650.0440.0486-0.17041.176-0.1455-0.07820.4827-0.50420.8354-26.4973-28.0763-43.6717
550.00210.0017-0.0020.00090.00110.00210.07480.04130.07010.11360.10060.0014-0.063-0.07870.00020.604-0.030.05610.3852-0.07450.3603-36.3897-42.288-49.7252
560.00050.00110.00270.01620.0040.00590.11820.03220.08710.02740.0377-0.04730.0283-0.005-00.3091-0.0987-0.02670.3369-0.00070.2354-30.742-56.5375-59.5069
570.00130.0049-0.00250.0036-0.00630.0077-0.0882-0.0955-0.103-0.0916-0.16180.13620.0374-0.0566-0.00020.3484-0.1134-0.00750.39840.01590.4782-43.5904-70.336-61.1694
580.0044-0.0064-0.00210.0070.00340.0031-0.01340.1168-0.0135-0.0781-0.0531-0.04440.04670.04780.00010.8578-0.0546-0.1020.5389-0.24071.0103-44.0061-81.5814-73.5508
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 14 through 37 )A14 - 37
2X-RAY DIFFRACTION2chain 'A' and (resid 38 through 48 )A38 - 48
3X-RAY DIFFRACTION3chain 'A' and (resid 49 through 55 )A49 - 55
4X-RAY DIFFRACTION4chain 'A' and (resid 56 through 65 )A56 - 65
5X-RAY DIFFRACTION5chain 'A' and (resid 66 through 76 )A66 - 76
6X-RAY DIFFRACTION6chain 'A' and (resid 77 through 81 )A77 - 81
7X-RAY DIFFRACTION7chain 'A' and (resid 82 through 108 )A82 - 108
8X-RAY DIFFRACTION8chain 'A' and (resid 109 through 114 )A109 - 114
9X-RAY DIFFRACTION9chain 'A' and (resid 115 through 119 )A115 - 119
10X-RAY DIFFRACTION10chain 'B' and (resid 14 through 48 )B14 - 48
11X-RAY DIFFRACTION11chain 'B' and (resid 49 through 60 )B49 - 60
12X-RAY DIFFRACTION12chain 'B' and (resid 61 through 65 )B61 - 65
13X-RAY DIFFRACTION13chain 'B' and (resid 66 through 75 )B66 - 75
14X-RAY DIFFRACTION14chain 'B' and (resid 76 through 81 )B76 - 81
15X-RAY DIFFRACTION15chain 'B' and (resid 82 through 95 )B82 - 95
16X-RAY DIFFRACTION16chain 'B' and (resid 96 through 108 )B96 - 108
17X-RAY DIFFRACTION17chain 'B' and (resid 109 through 119 )B109 - 119
18X-RAY DIFFRACTION18chain 'C' and (resid 14 through 48 )C14 - 48
19X-RAY DIFFRACTION19chain 'C' and (resid 49 through 60 )C49 - 60
20X-RAY DIFFRACTION20chain 'C' and (resid 61 through 75 )C61 - 75
21X-RAY DIFFRACTION21chain 'C' and (resid 76 through 96 )C76 - 96
22X-RAY DIFFRACTION22chain 'C' and (resid 97 through 108 )C97 - 108
23X-RAY DIFFRACTION23chain 'C' and (resid 109 through 119 )C109 - 119
24X-RAY DIFFRACTION24chain 'D' and (resid 14 through 48 )D14 - 48
25X-RAY DIFFRACTION25chain 'D' and (resid 49 through 55 )D49 - 55
26X-RAY DIFFRACTION26chain 'D' and (resid 56 through 65 )D56 - 65
27X-RAY DIFFRACTION27chain 'D' and (resid 66 through 100 )D66 - 100
28X-RAY DIFFRACTION28chain 'D' and (resid 101 through 114 )D101 - 114
29X-RAY DIFFRACTION29chain 'D' and (resid 115 through 119 )D115 - 119
30X-RAY DIFFRACTION30chain 'E' and (resid 15 through 48 )E15 - 48
31X-RAY DIFFRACTION31chain 'E' and (resid 49 through 65 )E49 - 65
32X-RAY DIFFRACTION32chain 'E' and (resid 66 through 80 )E66 - 80
33X-RAY DIFFRACTION33chain 'E' and (resid 81 through 85 )E81 - 85
34X-RAY DIFFRACTION34chain 'E' and (resid 86 through 90 )E86 - 90
35X-RAY DIFFRACTION35chain 'E' and (resid 91 through 99 )E91 - 99
36X-RAY DIFFRACTION36chain 'E' and (resid 100 through 108 )E100 - 108
37X-RAY DIFFRACTION37chain 'E' and (resid 109 through 119 )E109 - 119
38X-RAY DIFFRACTION38chain 'F' and (resid 15 through 48 )F15 - 48
39X-RAY DIFFRACTION39chain 'F' and (resid 49 through 55 )F49 - 55
40X-RAY DIFFRACTION40chain 'F' and (resid 56 through 65 )F56 - 65
41X-RAY DIFFRACTION41chain 'F' and (resid 66 through 75 )F66 - 75
42X-RAY DIFFRACTION42chain 'F' and (resid 76 through 96 )F76 - 96
43X-RAY DIFFRACTION43chain 'F' and (resid 97 through 108 )F97 - 108
44X-RAY DIFFRACTION44chain 'F' and (resid 109 through 119 )F109 - 119
45X-RAY DIFFRACTION45chain 'G' and (resid 0 through 4 )G0 - 4
46X-RAY DIFFRACTION46chain 'G' and (resid 5 through 22 )G5 - 22
47X-RAY DIFFRACTION47chain 'H' and (resid 0 through 4 )H0 - 4
48X-RAY DIFFRACTION48chain 'H' and (resid 5 through 9 )H5 - 9
49X-RAY DIFFRACTION49chain 'H' and (resid 10 through 19 )H10 - 19
50X-RAY DIFFRACTION50chain 'H' and (resid 20 through 22 )H20 - 22
51X-RAY DIFFRACTION51chain 'I' and (resid 0 through 4 )I0 - 4
52X-RAY DIFFRACTION52chain 'I' and (resid 5 through 14 )I5 - 14
53X-RAY DIFFRACTION53chain 'I' and (resid 15 through 22 )I15 - 22
54X-RAY DIFFRACTION54chain 'J' and (resid 0 through 4 )J0 - 4
55X-RAY DIFFRACTION55chain 'J' and (resid 5 through 9 )J5 - 9
56X-RAY DIFFRACTION56chain 'J' and (resid 10 through 14 )J10 - 14
57X-RAY DIFFRACTION57chain 'J' and (resid 15 through 19 )J15 - 19
58X-RAY DIFFRACTION58chain 'J' and (resid 20 through 22 )J20 - 22

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