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- PDB-7aud: Structure of an engineered helicase domain construct for human Bl... -

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Basic information

Entry
Database: PDB / ID: 7aud
TitleStructure of an engineered helicase domain construct for human Bloom syndrome protein (BLM)
Components
  • Bloom syndrome protein,Bloom syndrome protein
  • DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
KeywordsNUCLEAR PROTEIN / Helicase / RecQ / BLM / DNA Repair / Inhibitor / Allosteric
Function / homology
Function and homology information


regulation of DNA-templated DNA replication / RecQ family helicase-topoisomerase III complex / telomeric G-quadruplex DNA binding / forked DNA-dependent helicase activity / resolution of DNA recombination intermediates / 8-hydroxy-2'-deoxyguanosine DNA binding / DNA/DNA annealing activity / telomeric D-loop binding / telomere maintenance via semi-conservative replication / cellular response to camptothecin ...regulation of DNA-templated DNA replication / RecQ family helicase-topoisomerase III complex / telomeric G-quadruplex DNA binding / forked DNA-dependent helicase activity / resolution of DNA recombination intermediates / 8-hydroxy-2'-deoxyguanosine DNA binding / DNA/DNA annealing activity / telomeric D-loop binding / telomere maintenance via semi-conservative replication / cellular response to camptothecin / t-circle formation / G-quadruplex DNA unwinding / telomeric D-loop disassembly / Y-form DNA binding / negative regulation of cell division / four-way junction helicase activity / G-quadruplex DNA binding / DNA double-strand break processing / cellular response to hydroxyurea / lateral element / negative regulation of DNA recombination / bubble DNA binding / Processive synthesis on the C-strand of the telomere / Impaired BRCA2 binding to PALB2 / DNA 3'-5' helicase / replisome / Defective homologous recombination repair (HRR) due to BRCA1 loss of function / Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA1 binding function / Defective HDR through Homologous Recombination Repair (HRR) due to PALB2 loss of BRCA2/RAD51/RAD51C binding function / Homologous DNA Pairing and Strand Exchange / Resolution of D-loop Structures through Synthesis-Dependent Strand Annealing (SDSA) / Resolution of D-loop Structures through Holliday Junction Intermediates / DNA duplex unwinding / HDR through Single Strand Annealing (SSA) / Impaired BRCA2 binding to RAD51 / regulation of cyclin-dependent protein serine/threonine kinase activity / nuclear chromosome / replication fork processing / DNA unwinding involved in DNA replication / mitotic G2 DNA damage checkpoint signaling / 3'-5' DNA helicase activity / Presynaptic phase of homologous DNA pairing and strand exchange / response to X-ray / ATP-dependent activity, acting on DNA / SUMOylation of DNA damage response and repair proteins / four-way junction DNA binding / DNA helicase activity / isomerase activity / telomere maintenance / helicase activity / replication fork / molecular function activator activity / cellular response to ionizing radiation / double-strand break repair via homologous recombination / G2/M DNA damage checkpoint / HDR through Homologous Recombination (HRR) / protein homooligomerization / PML body / Meiotic recombination / nuclear matrix / p53 binding / protein complex oligomerization / chromosome / single-stranded DNA binding / Processing of DNA double-strand break ends / DNA recombination / DNA replication / Regulation of TP53 Activity through Phosphorylation / DNA repair / DNA damage response / nucleolus / positive regulation of DNA-templated transcription / protein homodimerization activity / ATP hydrolysis activity / protein-containing complex / DNA binding / zinc ion binding / nucleoplasm / ATP binding / identical protein binding / nucleus / cytoplasm / cytosol
Similarity search - Function
RecQ-like DNA helicase BLM, N-terminal domain / RecQ-like DNA helicase BLM, BDHCT-box associated domain / N-terminal region of Bloom syndrome protein / BDHCT-box associated domain on Bloom syndrome protein / BDHCT / BDHCT (NUC031) domain / RQC domain / RQC / RQC domain / ATP-dependent DNA helicase RecQ, zinc-binding domain ...RecQ-like DNA helicase BLM, N-terminal domain / RecQ-like DNA helicase BLM, BDHCT-box associated domain / N-terminal region of Bloom syndrome protein / BDHCT-box associated domain on Bloom syndrome protein / BDHCT / BDHCT (NUC031) domain / RQC domain / RQC / RQC domain / ATP-dependent DNA helicase RecQ, zinc-binding domain / RecQ zinc-binding / DNA helicase, ATP-dependent, RecQ type / Helicase and RNase D C-terminal / HRDC domain / HRDC domain / HRDC domain profile. / HRDC domain superfamily / DNA/RNA helicase, ATP-dependent, DEAH-box type, conserved site / DEAH-box subfamily ATP-dependent helicases signature. / HRDC-like superfamily / DEAD/DEAH box helicase / DEAD/DEAH box helicase domain / Helicase conserved C-terminal domain / helicase superfamily c-terminal domain / Superfamilies 1 and 2 helicase C-terminal domain profile. / Superfamilies 1 and 2 helicase ATP-binding type-1 domain profile. / DEAD-like helicases superfamily / Helicase, C-terminal / Helicase superfamily 1/2, ATP-binding domain / Winged helix DNA-binding domain superfamily / Winged helix-like DNA-binding domain superfamily / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
ADENOSINE-5'-DIPHOSPHATE / Chem-RY8 / DNA / DNA (> 10) / RecQ-like DNA helicase BLM
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.96 Å
AuthorsChen, X. / Oliver, A.W.
Funding support United Kingdom, 2items
OrganizationGrant numberCountry
Cancer Research UKC302/A24386 United Kingdom
Wellcome Trust110578/Z/15/Z United Kingdom
Citation
Journal: Elife / Year: 2021
Title: Uncovering an allosteric mode of action for a selective inhibitor of human Bloom syndrome protein.
Authors: Chen, X. / Ali, Y.I. / Fisher, C.E. / Arribas-Bosacoma, R. / Rajasekaran, M.B. / Williams, G. / Walker, S. / Booth, J.R. / Hudson, J.J. / Roe, S.M. / Pearl, L.H. / Ward, S.E. / Pearl, F.M. / Oliver, A.W.
#1: Journal: Biorxiv / Year: 2020
Title: Uncovering an allosteric mode of action for a selective inhibitor of human Bloom syndrome protein
Authors: Chen, X. / Ali, Y. / Fisher, C.E.L. / Arribas-Bosacoma, R. / Rajasekaran, M.B. / Williams, G. / Walker, S. / Roe, S.M. / Pearl, L.H. / Ward, S.E. / Pearl, F.M.G. / Oliver, A.W.
History
DepositionNov 2, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 16, 2020Provider: repository / Type: Initial release
Revision 1.1Mar 17, 2021Group: Database references / Category: citation / citation_author
Revision 1.2Jan 31, 2024Group: Advisory / Data collection ...Advisory / Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model / pdbx_unobs_or_zero_occ_atoms
Item: _citation.journal_id_ISSN / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Bloom syndrome protein,Bloom syndrome protein
B: Bloom syndrome protein,Bloom syndrome protein
C: Bloom syndrome protein,Bloom syndrome protein
D: Bloom syndrome protein,Bloom syndrome protein
E: Bloom syndrome protein,Bloom syndrome protein
F: Bloom syndrome protein,Bloom syndrome protein
M: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
N: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
O: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
P: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
Q: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
R: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)417,97543
Polymers411,10512
Non-polymers6,87031
Water1,18966
1
F: Bloom syndrome protein,Bloom syndrome protein
R: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,4366
Polymers68,5172
Non-polymers9184
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2750 Å2
ΔGint-21 kcal/mol
Surface area25380 Å2
MethodPISA
2
A: Bloom syndrome protein,Bloom syndrome protein
M: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,8248
Polymers68,5172
Non-polymers1,3076
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3110 Å2
ΔGint-20 kcal/mol
Surface area25900 Å2
MethodPISA
3
B: Bloom syndrome protein,Bloom syndrome protein
N: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,6307
Polymers68,5172
Non-polymers1,1135
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3140 Å2
ΔGint-21 kcal/mol
Surface area25380 Å2
MethodPISA
4
C: Bloom syndrome protein,Bloom syndrome protein
O: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,8007
Polymers68,5172
Non-polymers1,2835
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3220 Å2
ΔGint-14 kcal/mol
Surface area24840 Å2
MethodPISA
5
D: Bloom syndrome protein,Bloom syndrome protein
P: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,6307
Polymers68,5172
Non-polymers1,1135
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2970 Å2
ΔGint-21 kcal/mol
Surface area25310 Å2
MethodPISA
6
E: Bloom syndrome protein,Bloom syndrome protein
Q: DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')
hetero molecules


Theoretical massNumber of molelcules
Total (without water)69,6548
Polymers68,5172
Non-polymers1,1376
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3210 Å2
ΔGint-27 kcal/mol
Surface area24770 Å2
MethodPISA
Unit cell
Length a, b, c (Å)84.916, 111.709, 132.344
Angle α, β, γ (deg.)72.640, 80.180, 79.220
Int Tables number1
Space group name H-MP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and ((resid 641 through 643 and (name N...
21(chain B and (resid 641 through 644 or (resid 645...
31(chain C and (resid 641 through 644 or (resid 645...
41(chain D and (resid 641 through 644 or (resid 645...
51(chain E and (resid 641 through 645 or (resid 646...
61(chain F and (resid 641 through 645 or (resid 646...
12(chain M and (resid 3 through 11 or resid 13 through 14))
22(chain N and (resid 3 through 11 or resid 13 through 14))
32(chain O and (resid 3 through 11 or resid 13 through 14))
42(chain P and (resid 3 through 11 or resid 13 through 14))
52(chain Q and (resid 3 through 11 or resid 13 through 14))
62(chain R and (resid 3 through 11 or resid 13 through 14))

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and ((resid 641 through 643 and (name N...A0
211(chain B and (resid 641 through 644 or (resid 645...B0
311(chain C and (resid 641 through 644 or (resid 645...C0
411(chain D and (resid 641 through 644 or (resid 645...D641 - 644
421(chain D and (resid 641 through 644 or (resid 645...D645 - 648
431(chain D and (resid 641 through 644 or (resid 645...D641 - 1291
441(chain D and (resid 641 through 644 or (resid 645...D641 - 1291
451(chain D and (resid 641 through 644 or (resid 645...D641 - 1291
461(chain D and (resid 641 through 644 or (resid 645...D641 - 1291
511(chain E and (resid 641 through 645 or (resid 646...E0
611(chain F and (resid 641 through 645 or (resid 646...F641 - 645
621(chain F and (resid 641 through 645 or (resid 646...F646 - 648
631(chain F and (resid 641 through 645 or (resid 646...F640 - 1288
641(chain F and (resid 641 through 645 or (resid 646...F640 - 1288
651(chain F and (resid 641 through 645 or (resid 646...F640 - 1288
661(chain F and (resid 641 through 645 or (resid 646...F640 - 1288
112(chain M and (resid 3 through 11 or resid 13 through 14))M3 - 11
122(chain M and (resid 3 through 11 or resid 13 through 14))M13 - 14
212(chain N and (resid 3 through 11 or resid 13 through 14))N3 - 11
222(chain N and (resid 3 through 11 or resid 13 through 14))N13 - 14
312(chain O and (resid 3 through 11 or resid 13 through 14))O3 - 11
322(chain O and (resid 3 through 11 or resid 13 through 14))O13 - 14
412(chain P and (resid 3 through 11 or resid 13 through 14))P3 - 11
422(chain P and (resid 3 through 11 or resid 13 through 14))P13 - 14
512(chain Q and (resid 3 through 11 or resid 13 through 14))Q3 - 11
522(chain Q and (resid 3 through 11 or resid 13 through 14))Q13 - 14
612(chain R and (resid 3 through 11 or resid 13 through 14))R3 - 11
622(chain R and (resid 3 through 11 or resid 13 through 14))R13 - 14

NCS ensembles :
ID
1
2

NCS oper:
IDCodeMatrixVector
1given(0.988202568314, 0.0150165498213, -0.152414524271), (0.0313416475144, 0.954291590044, 0.297229309291), (0.149911257443, -0.298499689116, 0.942562756791)-14.5962633344, 52.7119618177, -37.3276021146
2given(0.986378167419, -0.0161406255358, -0.163699697761), (-0.062128204962, -0.958017898662, -0.279896037826), (-0.152309543325, 0.286253709233, -0.945970727328)27.1544694625, 27.8263928874, -35.0626066719
3given(0.972928026959, -0.0781234913197, 0.21750350448), (-0.0115408997524, -0.95638181063, -0.291891486565), (0.230819977449, 0.281479221969, -0.931392283418)40.0143554084, -35.1301800078, 11.2406942437
4given(0.996482485061, -0.0798581711779, 0.0254033356482), (-0.0793921391114, -0.996665129034, -0.018854941415), (0.0268243399407, 0.0167717937192, -0.999499455589)-0.221732222251, 6.25265445817, 52.6079645949
5given(0.968572805549, -0.129391685077, 0.212425309661), (0.073822515605, 0.965100866402, 0.251257942878), (-0.237522539017, -0.227679839912, 0.9443224735)40.7364317821, 43.3580938081, 41.4020828561
6given(0.989446667593, -0.0131076820652, -0.144303432599), (0.062247839127, 0.937769448304, 0.341633822026), (0.130845322855, -0.347011023598, 0.928688780479)-14.593122753, 52.6545132704, -38.8362043933
7given(0.986367627417, 0.0183022326644, -0.163535720452), (-0.037406689248, -0.942840699261, -0.331137668375), (-0.160248691675, 0.332740806179, -0.929302917632)28.2839046642, 28.8626814757, -33.8987909341
8given(0.965599665359, -0.112911749204, 0.234239670319), (-0.0294731713218, -0.942524849469, -0.332833652603), (0.258357539916, 0.31448027764, -0.913429546568)39.200798459, -35.3557386959, 12.4689641809
9given(0.990572040899, -0.0829092271112, 0.109055453088), (-0.0709751781996, -0.991493680615, -0.109099978828), (0.117173187496, 0.100331158474, -0.988030415914)-1.51257626491, 7.28932160978, 55.4533588489
10given(0.956656986892, -0.136123559245, 0.257444724259), (0.0559922803942, 0.953513354192, 0.296103272378), (-0.285783613888, -0.268854347176, 0.919807080881)39.3348349782, 42.6739425378, 40.4304150094

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Components

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Protein / DNA chain , 2 types, 12 molecules ABCDEFMNOPQR

#1: Protein
Bloom syndrome protein,Bloom syndrome protein / DNA helicase / RecQ-like type 2 / RecQ2 / RecQ protein-like 3


Mass: 63941.520 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: BLM, RECQ2, RECQL3 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P54132, DNA helicase
#2: DNA chain
DNA (5'-D(*GP*TP*AP*CP*CP*CP*GP*AP*TP*GP*TP*GP*T)-3')


Mass: 4575.970 Da / Num. of mol.: 6 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 6 types, 97 molecules

#3: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Zn
#4: Chemical
ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE


Mass: 427.201 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C10H15N5O10P2 / Comment: ADP, energy-carrying molecule*YM
#5: Chemical
ChemComp-RY8 / N-(2,3-dimethyl-5-sulfamoylphenyl)-4-(2-methylthiazol-4-yl)benzamide


Mass: 401.502 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C19H19N3O3S2 / Feature type: SUBJECT OF INVESTIGATION
#6: Chemical
ChemComp-PG4 / TETRAETHYLENE GLYCOL


Mass: 194.226 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C8H18O5 / Comment: precipitant*YM
#7: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mg
#8: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 66 / Source method: isolated from a natural source / Formula: H2O

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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: 2.84 Å3/Da / Density % sol: 56.72 %
Crystal growTemperature: 277.15 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: Morpheus HT-96, Condition C9, Molecular Dimensions. 0.09 M NPS, 0.1M Buffer System, 30% Precipitant Mix 1 NPS = 0.3 M sodium nitrate, 0.3 M sodium phosphate dibasic, 0.3 M ammonium sulphate ...Details: Morpheus HT-96, Condition C9, Molecular Dimensions. 0.09 M NPS, 0.1M Buffer System, 30% Precipitant Mix 1 NPS = 0.3 M sodium nitrate, 0.3 M sodium phosphate dibasic, 0.3 M ammonium sulphate Buffer System 1 = 1.0 M imidazole, MES monohydrate (acid) pH 6.5 60% Precipitant Mix 1 = 40% v/v PEG 500 MME, 20% w/v PEG 20000

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.97623 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jan 30, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97623 Å / Relative weight: 1
ReflectionResolution: 2.96→47.28 Å / Num. obs: 91662 / % possible obs: 98 % / Redundancy: 2.6 % / Biso Wilson estimate: 77.78 Å2 / CC1/2: 0.99 / Net I/σ(I): 7.8
Reflection shellResolution: 2.97→3.07 Å / Mean I/σ(I) obs: 1.4 / Num. unique obs: 8892 / CC1/2: 0.57 / % possible all: 94.5

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Processing

Software
NameVersionClassification
PHENIX1.18.2_3874refinement
Aimlessdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4O3M

4o3m


Resolution: 2.96→47.28 Å / SU ML: 0.49 / Cross valid method: THROUGHOUT / σ(F): 1.97 / Phase error: 31.07 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.269 4641 5.06 %
Rwork0.2291 87020 -
obs0.2311 91661 97.63 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 237.62 Å2 / Biso mean: 92.4605 Å2 / Biso min: 40.2 Å2
Refinement stepCycle: final / Resolution: 2.96→47.28 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms23153 1590 427 66 25236
Biso mean--81.2 61.79 -
Num. residues----3165
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A10977X-RAY DIFFRACTION13.52TORSIONAL
12B10977X-RAY DIFFRACTION13.52TORSIONAL
13C10977X-RAY DIFFRACTION13.52TORSIONAL
14D10977X-RAY DIFFRACTION13.52TORSIONAL
15E10977X-RAY DIFFRACTION13.52TORSIONAL
16F10977X-RAY DIFFRACTION13.52TORSIONAL
21M624X-RAY DIFFRACTION13.52TORSIONAL
22N624X-RAY DIFFRACTION13.52TORSIONAL
23O624X-RAY DIFFRACTION13.52TORSIONAL
24P624X-RAY DIFFRACTION13.52TORSIONAL
25Q624X-RAY DIFFRACTION13.52TORSIONAL
26R624X-RAY DIFFRACTION13.52TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.96-30.39351380.36582599273788
3-3.030.40521500.36792968311898
3.03-3.070.41161420.35872866300897
3.07-3.110.38711770.3392854303198
3.11-3.150.4091560.31312940309698
3.15-3.190.35591600.31022878303898
3.19-3.240.34161480.29712920306897
3.24-3.290.34651630.30272889305298
3.29-3.340.33251600.28852839299998
3.34-3.390.34411470.29772983313097
3.39-3.450.31571440.28492831297597
3.45-3.510.35171430.27462937308097
3.52-3.580.34021590.26292849300897
3.58-3.660.31111820.25062878306098
3.66-3.740.28051660.2352920308698
3.74-3.820.23651700.2282865303598
3.82-3.920.29081660.23032885305197
3.92-4.020.26341400.23162994313498
4.02-4.140.28231360.22742912304899
4.14-4.280.29811600.22182934309499
4.28-4.430.25341520.20322893304598
4.43-4.60.20831510.19962920307199
4.61-4.810.23111630.19062942310599
4.81-5.070.22371690.19822943311299
5.07-5.380.26621350.21762917305298
5.39-5.80.25021480.22662965311399
5.8-6.380.27181310.22962932306399
6.38-7.30.25311510.2172941309299
7.3-9.190.2181720.18342901307398
9.19-47.280.20271620.17282925308799
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)
10.74410.34220.09632.30020.67110.7006-0.0853-0.0133-0.0489-0.040.0014-0.1072-0.1305-0.05180.07330.67680.1551-0.01590.4942-0.00880.6751-9.2692-9.61634.5708
20.11780.735-0.27083.15210.39360.6732-0.03460.09980.1112-0.19230.03880.4659-0.05220.0085-0.01340.66950.0576-0.01760.43470.13070.8144-24.752243.9875-31.2003
3-0.5524-0.86180.46374.31381.07170.0240.1195-0.03550.01720.2694-0.28820.23120.0575-0.06380.1920.73410.12830.22330.60710.11380.769217.298136.7383-41.0253
40.7412-0.74940.01352.76440.1390.9643-0.1515-0.45940.1080.15170.22980.20810.02170.2727-0.14420.60220.11620.11560.66240.00740.452432.615-26.84741.4961
51.3035-0.01870.23331.02810.64410.8080.0347-0.34840.65230.2711-0.0588-0.09540.04120.10260.0110.8920.04720.03670.6443-0.12980.5504-8.645917.100647.4586
6-0.19351.0359-0.3231.5403-0.06670.48270.0791-0.49340.5246-0.1783-0.08350.5677-0.26310.04030.10070.8115-0.0798-0.03110.73520.00780.752133.932634.446450.2307
73.5040.749-0.33930.98250.40770.70940.0023-1.54730.12661.1596-0.3089-0.68520.25790.23850.19191.24960.377-0.28140.886-0.09150.6826-3.688-19.509923.2599
84.81441.0480.24930.7948-0.72531.14170.1609-0.94791.1141.8961-0.44050.5563-0.48111.0180.32051.22210.06370.03560.6389-0.04940.7273-21.334742.0713-10.9627
94.8879-1.04121.39580.503-0.78061.24160.15991.4283-0.9274-1.9347-0.08230.3178-0.07140.00090.00661.44330.2690.30610.9487-0.08630.701620.500939.7382-61.4773
106.1748-0.45880.72490.2036-0.48761.39020.2650.5134-0.5617-1.012-0.2571-0.4923-0.26551.03990.37381.0308-0.0640.27550.7270.00690.492943.5596-25.0385-15.8918
112.6668-0.4681-0.64850.44571.61095.8849-0.43091.2560.43141.23060.6959-1.19980.45640.3391-0.09350.8-0.05430.04910.8535-0.15611.3261-0.784623.89629.9607
123.4407-0.4997-1.34596.5152-0.19910.5980.1846-1.11591.18441.0457-0.3892-0.54220.169-0.00270.36011.19840.0823-0.33581.6075-0.34910.753944.433530.748968.116
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain 'A' and resid 640 through 1291)A640 - 1291
2X-RAY DIFFRACTION2(chain 'B' and resid 638 through 1291)B638 - 1291
3X-RAY DIFFRACTION3(chain 'C' and resid 638 through 1291)C638 - 1291
4X-RAY DIFFRACTION4(chain 'D' and resid 641 through 1291)D641 - 1291
5X-RAY DIFFRACTION5(chain 'E' and resid 638 through 1291)E638 - 1291
6X-RAY DIFFRACTION6(chain 'F' and resid 640 through 1288)F640 - 1288
7X-RAY DIFFRACTION7(chain 'M' and resid 2 through 14)M2 - 14
8X-RAY DIFFRACTION8(chain 'N' and resid 2 through 14)N2 - 14
9X-RAY DIFFRACTION9(chain 'O' and resid 2 through 14)O2 - 14
10X-RAY DIFFRACTION10(chain 'P' and resid 2 through 14)P2 - 14
11X-RAY DIFFRACTION11(chain 'Q' and resid 2 through 14)Q2 - 14
12X-RAY DIFFRACTION12(chain 'R' and resid 2 through 14)R2 - 14

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