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- PDB-6ulv: BRD4-BD1 in complex with the cyclic peptide 4.2_1 -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 6ulv
TitleBRD4-BD1 in complex with the cyclic peptide 4.2_1
Components
  • Bromodomain-containing protein 4
  • Cyclic peptide 4.2_3
KeywordsTRANSCRIPTION/INHIBITOR / BET / bromodomain / macrocyclic peptide / BRD4 / inhibitor / RaPID / TRANSCRIPTION-INHIBITOR complex / TRANSCRIPTION
Function / homology
Function and homology information


RNA polymerase II C-terminal domain binding / P-TEFb complex binding / negative regulation of DNA damage checkpoint / histone H4 reader activity / host-mediated suppression of viral transcription / positive regulation of G2/M transition of mitotic cell cycle / positive regulation of T-helper 17 cell lineage commitment / : / RNA polymerase II CTD heptapeptide repeat kinase activity / condensed nuclear chromosome ...RNA polymerase II C-terminal domain binding / P-TEFb complex binding / negative regulation of DNA damage checkpoint / histone H4 reader activity / host-mediated suppression of viral transcription / positive regulation of G2/M transition of mitotic cell cycle / positive regulation of T-helper 17 cell lineage commitment / : / RNA polymerase II CTD heptapeptide repeat kinase activity / condensed nuclear chromosome / transcription coregulator activity / positive regulation of transcription elongation by RNA polymerase II / p53 binding / chromosome / regulation of inflammatory response / histone binding / Potential therapeutics for SARS / transcription coactivator activity / positive regulation of canonical NF-kappaB signal transduction / transcription cis-regulatory region binding / chromatin remodeling / protein serine/threonine kinase activity / DNA damage response / chromatin binding / regulation of transcription by RNA polymerase II / chromatin / positive regulation of DNA-templated transcription / enzyme binding / positive regulation of transcription by RNA polymerase II / nucleoplasm / nucleus
Similarity search - Function
Bromodomain protein 4, C-terminal / C-terminal domain of bromodomain protein 4 / Brdt, bromodomain, repeat I / Brdt, bromodomain, repeat II / NET domain superfamily / NET domain profile. / : / NET domain / Bromodomain extra-terminal - transcription regulation / Bromodomain, conserved site ...Bromodomain protein 4, C-terminal / C-terminal domain of bromodomain protein 4 / Brdt, bromodomain, repeat I / Brdt, bromodomain, repeat II / NET domain superfamily / NET domain profile. / : / NET domain / Bromodomain extra-terminal - transcription regulation / Bromodomain, conserved site / Bromodomain signature. / Bromodomain / bromo domain / Bromodomain / Bromodomain (BrD) profile. / Bromodomain-like superfamily
Similarity search - Domain/homology
IODIDE ION / Bromodomain-containing protein 4
Similarity search - Component
Biological speciesHomo sapiens (human)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsPatel, K. / Walshe, J.L. / Walport, L.J. / Mackay, J.P.
Funding support Australia, 1items
OrganizationGrant numberCountry
National Health and Medical Research Council (NHMRC, Australia)APP1161623 Australia
CitationJournal: Proc.Natl.Acad.Sci.USA / Year: 2020
Title: Cyclic peptides can engage a single binding pocket through highly divergent modes.
Authors: Patel, K. / Walport, L.J. / Walshe, J.L. / Solomon, P.D. / Low, J.K.K. / Tran, D.H. / Mouradian, K.S. / Silva, A.P.G. / Wilkinson-White, L. / Norman, A. / Franck, C. / Matthews, J.M. / Guss, ...Authors: Patel, K. / Walport, L.J. / Walshe, J.L. / Solomon, P.D. / Low, J.K.K. / Tran, D.H. / Mouradian, K.S. / Silva, A.P.G. / Wilkinson-White, L. / Norman, A. / Franck, C. / Matthews, J.M. / Guss, J.M. / Payne, R.J. / Passioura, T. / Suga, H. / Mackay, J.P.
History
DepositionOct 8, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 2, 2020Provider: repository / Type: Initial release
Revision 1.1Mar 3, 2021Group: 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.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Oct 11, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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
Revision 1.3Nov 15, 2023Group: Data collection / Category: chem_comp_atom / chem_comp_bond / Item: _chem_comp_atom.atom_id / _chem_comp_bond.atom_id_2
Revision 1.4Oct 30, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Bromodomain-containing protein 4
B: Bromodomain-containing protein 4
C: Bromodomain-containing protein 4
D: Bromodomain-containing protein 4
E: Cyclic peptide 4.2_3
G: Cyclic peptide 4.2_3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)74,34916
Polymers72,9946
Non-polymers1,35510
Water4,324240
1
A: Bromodomain-containing protein 4
C: Bromodomain-containing protein 4
E: Cyclic peptide 4.2_3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)37,3799
Polymers36,4973
Non-polymers8826
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4190 Å2
ΔGint-28 kcal/mol
Surface area13100 Å2
MethodPISA
2
B: Bromodomain-containing protein 4
D: Bromodomain-containing protein 4
G: Cyclic peptide 4.2_3
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,9707
Polymers36,4973
Non-polymers4734
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4450 Å2
ΔGint-28 kcal/mol
Surface area13190 Å2
MethodPISA
Unit cell
Length a, b, c (Å)112.288, 112.288, 235.579
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number179
Space group name H-MP6522
Space group name HallP652(x,y,z+1/12)
Symmetry operation#1: x,y,z
#2: x-y,x,z+5/6
#3: y,-x+y,z+1/6
#4: -y,x-y,z+2/3
#5: -x+y,-x,z+1/3
#6: x-y,-y,-z
#7: -x,-x+y,-z+1/3
#8: -x,-y,z+1/2
#9: y,x,-z+2/3
#10: -y,-x,-z+1/6
#11: -x+y,y,-z+1/2
#12: x,x-y,-z+5/6
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
12
22

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
111ASNASNLEULEU(chain 'A' and (resid 61 through 63 or resid 66...AA61 - 6326 - 28
121LEULEULEULEU(chain 'A' and (resid 61 through 63 or resid 66...AA66 - 6731 - 32
131VALVALLEULEU(chain 'A' and (resid 61 through 63 or resid 66...AA69 - 9434 - 59
141TYRTYRTYRTYR(chain 'A' and (resid 61 through 63 or resid 66...AA97 - 9862 - 63
151ILEILEASNASN(chain 'A' and (resid 61 through 63 or resid 66...AA100 - 11765 - 82
161TYRTYRTYRTYR(chain 'A' and (resid 61 through 63 or resid 66...AA11984
171ASNASNASNASN(chain 'A' and (resid 61 through 63 or resid 66...AA121 - 14086 - 105
181PROPROVALVAL(chain 'A' and (resid 61 through 63 or resid 66...AA142 - 147107 - 112
191METMETLEULEU(chain 'A' and (resid 61 through 63 or resid 66...AA149 - 158114 - 123
1101LYSLYSLEULEU(chain 'A' and (resid 61 through 63 or resid 66...AA160 - 164125 - 129
211ASNASNLEULEU(chain 'B' and (resid 61 through 63 or resid 66...BB61 - 6326 - 28
221LEULEULEULEU(chain 'B' and (resid 61 through 63 or resid 66...BB66 - 6731 - 32
231VALVALLEULEU(chain 'B' and (resid 61 through 63 or resid 66...BB69 - 9434 - 59
241TYRTYRTYRTYR(chain 'B' and (resid 61 through 63 or resid 66...BB97 - 9862 - 63
251ILEILEASNASN(chain 'B' and (resid 61 through 63 or resid 66...BB100 - 11765 - 82
261TYRTYRTYRTYR(chain 'B' and (resid 61 through 63 or resid 66...BB11984
271ASNASNASNASN(chain 'B' and (resid 61 through 63 or resid 66...BB121 - 14086 - 105
281PROPROVALVAL(chain 'B' and (resid 61 through 63 or resid 66...BB142 - 147107 - 112
291METMETLEULEU(chain 'B' and (resid 61 through 63 or resid 66...BB149 - 158114 - 123
2101LYSLYSLEULEU(chain 'B' and (resid 61 through 63 or resid 66...BB160 - 164125 - 129
311ASNASNLEULEU(chain 'C' and (resid 61 through 63 or resid 66...CC61 - 6326 - 28
321LEULEULEULEU(chain 'C' and (resid 61 through 63 or resid 66...CC66 - 6731 - 32
331VALVALLEULEU(chain 'C' and (resid 61 through 63 or resid 66...CC69 - 9434 - 59
341TYRTYRTYRTYR(chain 'C' and (resid 61 through 63 or resid 66...CC97 - 9862 - 63
351ILEILEASNASN(chain 'C' and (resid 61 through 63 or resid 66...CC100 - 11765 - 82
361TYRTYRTYRTYR(chain 'C' and (resid 61 through 63 or resid 66...CC11984
371ASNASNASNASN(chain 'C' and (resid 61 through 63 or resid 66...CC121 - 14086 - 105
381PROPROVALVAL(chain 'C' and (resid 61 through 63 or resid 66...CC142 - 147107 - 112
391METMETLEULEU(chain 'C' and (resid 61 through 63 or resid 66...CC149 - 158114 - 123
3101LYSLYSLEULEU(chain 'C' and (resid 61 through 63 or resid 66...CC160 - 164125 - 129
411ASNASNLEULEU(chain 'D' and (resid 61 through 63 or resid 66...DD61 - 6326 - 28
421LEULEULEULEU(chain 'D' and (resid 61 through 63 or resid 66...DD66 - 6731 - 32
431VALVALLEULEU(chain 'D' and (resid 61 through 63 or resid 66...DD69 - 9434 - 59
441TYRTYRTYRTYR(chain 'D' and (resid 61 through 63 or resid 66...DD97 - 9862 - 63
451ILEILEASNASN(chain 'D' and (resid 61 through 63 or resid 66...DD100 - 11765 - 82
461TYRTYRTYRTYR(chain 'D' and (resid 61 through 63 or resid 66...DD11984
471ASNASNASNASN(chain 'D' and (resid 61 through 63 or resid 66...DD121 - 14086 - 105
481PROPROVALVAL(chain 'D' and (resid 61 through 63 or resid 66...DD142 - 147107 - 112
491METMETLEULEU(chain 'D' and (resid 61 through 63 or resid 66...DD149 - 158114 - 123
4101LYSLYSLEULEU(chain 'D' and (resid 61 through 63 or resid 66...DD160 - 164125 - 129
112TRPTRPLEULEU(chain 'E' and (resid 0 through 13 or resid 15))EE1 - 132 - 14
212TRPTRPLEULEU(chain 'G' and (resid 0 through 13 or resid 15))GF1 - 132 - 14

NCS ensembles :
ID
1
2

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Components

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Protein / Protein/peptide , 2 types, 6 molecules ABCDEG

#1: Protein
Bromodomain-containing protein 4 / Protein HUNK1


Mass: 17200.648 Da / Num. of mol.: 4 / Fragment: first bromodomain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: BRD4, HUNK1 / Production host: Escherichia coli (E. coli) / References: UniProt: O60885
#2: Protein/peptide Cyclic peptide 4.2_3


Mass: 2095.581 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 4 types, 250 molecules

#3: Chemical
ChemComp-IOD / IODIDE ION


Mass: 126.904 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: I
#4: Chemical ChemComp-B3P / 2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL


Mass: 282.334 Da / Num. of mol.: 1 / Source method: isolated from a natural source / Formula: C11H26N2O6 / Comment: pH buffer*YM
#5: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: C3H8O3
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 240 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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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: 2.94 Å3/Da / Density % sol: 58.12 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop
Details: Sodium Iodide (150-250mM), PEG 3350 (15-25%) and 100mM Bis Tris Propane

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jun 30, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2.2→47.62 Å / Num. obs: 45427 / % possible obs: 100 % / Redundancy: 33.3 % / Biso Wilson estimate: 35.79 Å2 / CC1/2: 0.997 / Net I/σ(I): 9.2
Reflection shellResolution: 2.2→2.27 Å / Num. unique obs: 3838 / CC1/2: 0.694

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Processing

Software
NameVersionClassification
PHENIX1.14_3260refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4LYI

4lyi


Resolution: 2.2→47.62 Å / SU ML: 0.2614 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.2512
RfactorNum. reflection% reflection
Rfree0.2377 2282 5.04 %
Rwork0.1984 --
obs0.2004 45317 99.94 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 45.58 Å2
Refinement stepCycle: LAST / Resolution: 2.2→47.62 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3963 0 40 240 4243
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00364102
X-RAY DIFFRACTIONf_angle_d0.68215547
X-RAY DIFFRACTIONf_chiral_restr0.0404586
X-RAY DIFFRACTIONf_plane_restr0.0034687
X-RAY DIFFRACTIONf_dihedral_angle_d11.48242460
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.2-2.4790.34431500.29242623X-RAY DIFFRACTION100
2.49-2.570.28071260.22982643X-RAY DIFFRACTION99.93
2.57-2.670.27721300.21982683X-RAY DIFFRACTION99.93
2.67-2.770.30191450.21312648X-RAY DIFFRACTION100
2.77-2.90.28471260.21922676X-RAY DIFFRACTION100
2.9-3.050.27641470.2112666X-RAY DIFFRACTION99.96
3.05-3.240.27371470.2052676X-RAY DIFFRACTION100
3.24-3.490.2371370.19422707X-RAY DIFFRACTION99.89
3.49-3.840.21141550.16892692X-RAY DIFFRACTION99.96
3.84-4.40.19671580.15472726X-RAY DIFFRACTION100
4.4-5.540.17821560.16572778X-RAY DIFFRACTION99.97
5.54-47.620.21231210.20443003X-RAY DIFFRACTION99.87
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)
17.400850411996.44206856821-2.008207393536.88701617635-2.952471839857.415144868290.0506717032016-0.1661585544560.7300541902880.0413490742607-0.07087113389460.895066571562-0.118187235284-0.613568131784-0.01984991319750.2528580206520.08043856996630.0001660195220740.283343057661-0.02434383100720.352266299215-60.527655850646.1210121923.59099858389
24.02742184679-1.164693059833.2396190224.63591224482-1.683244828112.963152629580.0467976083226-0.1994577133050.1952888054160.126300239145-0.0886903034584-0.0699236926813-0.04970442272220.1899051297910.02707432002380.241781579324-0.03161599506720.04782360229650.3227469498370.008500112322780.24529368367-38.408889415447.684756149112.496815122
34.137097930850.4787387292495.113394541770.8858390633720.05253627794176.611878484190.228700036845-0.249983865699-0.06491393141220.102298050172-0.115328921230.1479643870340.2012022430130.0273694066411-0.1088579924080.250142851563-0.00839747468620.06544651099240.320441179385-0.01446793366990.305039902451-47.319744889339.118304270212.9021040854
44.827662460260.6343367092256.271614608341.706648337980.935134918438.170894291390.228432091267-0.348037341480.031480707630.00109700780988-0.148888299228-0.05103409973620.087399316759-0.157599624564-0.06245604584790.3225436277010.01803404677510.05688999833420.446153003303-0.08376076521440.301142403957-48.636703288245.624577338118.7331394934
52.56003537660.32227847056-2.711849793387.487471716954.383962505785.87275736548-0.268871182009-1.917194605261.386832292782.047549019230.351769861349-0.86384645308-1.490221099041.26342132486-0.004455732026440.7134866315680.060475729273-0.07968285518110.676647343892-0.2863499712510.643056939299-36.906946669652.677722695927.3432627024
63.85928691488-1.674651386425.170870093985.47629297169-0.2627123516198.0163599273-0.316121478343-0.453276034230.7211687828610.0836511869642-0.2419400452310.142608185386-0.697260387633-0.5731967088920.7382755774850.4189369916810.002077925476010.03787635683220.333865836142-0.0979627855370.416552890956-49.612347517856.002634425114.5928597943
78.3047034287-0.2830184588590.2154825143727.532832570223.283525085127.66330221451-0.09789894754060.2589595869050.406123496079-0.1634142362330.623792622538-0.31086165623-0.7232004699370.35630501172-0.4313204002750.245239328753-0.01433186325180.03287197458360.312290337442-0.05092694132030.212203359155-43.705005405127.84650807-1.77387065581
87.69085131106-2.82601236163-4.338131747962.587248159570.03976356903786.135474689570.01136031390770.5696008922210.155927299641-0.493274613716-0.1814286068110.316718747776-0.0162220837845-0.03538080325380.2538642847070.312686734546-0.0923606282173-0.0370462820260.3454411635280.04308349577350.302979982528-29.342821602346.718823818711.6089761399
92.36203741307-2.077322675913.339407763159.59203306919-3.741810260054.80765632675-0.32997409794-1.53655888963-0.0732422378006-0.06688856632670.5432655536781.54630788023-0.214588635958-1.30167833961-0.2942812516450.3186888828130.002587377643890.05680258699970.5194552361620.07448398732830.501410170382-75.311675226832.01628093167.83689362708
101.88506604523-0.824583553023-1.738587663493.194832273060.8519627215562.090506575540.1383325235320.269757207327-0.0958404794931-0.284399593542-0.04432402484260.272403159595-0.148293593481-0.236758477262-0.1075463034630.226315826907-0.0320824944119-0.03004542382040.2867682605790.02696280093930.235738972865-60.066610251130.0779368596-2.27664157406
118.34586334178-6.50882571368-6.991123844267.641730716524.176194283316.44442412789-0.2067446868420.609609709716-0.2446368364770.13014696569-0.1136732788670.7678500227830.24272052859-0.4491232133380.3259940582110.340938522212-0.127435098807-0.01409051932490.37320338285-0.01321313800480.346028792516-65.206591582122.6549722958-3.6898692134
129.71646987636-4.52286129999-3.491692404867.389099383861.127920210555.09983229688-0.275463803873-0.419374717515-0.684368695330.3213177952820.1692443618490.4224463614280.314826771718-0.3755459614270.1156136029910.382439594267-0.0797910578866-0.04278267430060.3182313866420.02724483801230.242352004025-62.471177165318.53484144044.89348114577
135.185271256825.62434253581-1.892546690287.24122261169-3.421494801912.33156120254-0.520395710539-0.046096741649-2.011150361130.1436518277710.223430544183-1.838992974060.5012731727050.8249462893480.2082467968240.2571403949790.0384622350706-0.02584898425190.3853301717940.03749015711530.7044742296120.72569525600934.997119148512.176336616
147.65090414411-5.794057282421.612673164418.40013361596-2.50966400372.481436187920.176998023555-0.142475402725-0.1389334282420.0890882313172-0.1218055819580.183912800840.0415930540286-0.0977279195552-0.08904412207120.243930840439-0.0771602183536-0.02862676932610.3271522038660.008982985715520.201327535455-18.126805437143.850109612512.3974757607
154.34683134288-2.12618023535-2.594866152162.361095721670.9842906281782.784008400830.189488102638-0.2661159044450.1681857775720.122439096395-0.137025289943-0.261835678349-0.1467830440470.228129522098-0.05386056339120.331766054666-0.12182098168-0.03816586016540.4694708306910.01215524606180.39207670013-8.0404375720949.025891439511.2440197947
164.93455741299-5.31425563652-3.513817373067.588659998241.464921098836.30331898001-0.371194353708-1.402333558160.352460684311.061323348230.469353394117-0.4709203001640.2693743249680.460630417728-0.09220432324510.557550356141-0.198521391783-0.1415325227070.608083669789-0.008827180967650.356829636026-12.010187080243.129230594823.3164412984
177.935589551482.293570157370.3249393959682.418498498620.03902509372223.07366379769-0.2305891711360.757145542927-0.558301245565-0.01509927917420.245492853431-0.5638780036860.1114218072390.3427167998550.05149040485390.3006799582560.0383299663183-0.03852184641220.323757490922-0.06603211443790.358500810841-27.476966441728.6016973371-2.20533349312
184.456648852723.85640692937-0.3367428937775.41977145407-0.08101254918650.147726097330.210342994703-0.220948442814-0.586838274612-0.0503838105778-0.137060016499-0.1194456078430.03783869050820.213832589003-0.05767684834750.3307313535440.0150641578011-0.05028185405240.451185683177-0.06256917171790.421879688198-25.619373898525.33765490325.21853666811
192.422561356150.1580311564032.295902743992.995578162252.528474037326.85786994414-0.1706664382360.847797155667-1.50894936148-0.3649090970060.0209582698959-0.05515052018610.2978390997890.4053514930470.128115276130.4650020430430.07755949834270.03194224744820.451660267966-0.2785728852630.685316614869-26.884872827617.9208465104-6.45556247643
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'D' and (resid 56 through 68 )
2X-RAY DIFFRACTION2chain 'D' and (resid 69 through 96 )
3X-RAY DIFFRACTION3chain 'D' and (resid 97 through 121 )
4X-RAY DIFFRACTION4chain 'D' and (resid 122 through 139 )
5X-RAY DIFFRACTION5chain 'D' and (resid 140 through 144 )
6X-RAY DIFFRACTION6chain 'D' and (resid 145 through 166 )
7X-RAY DIFFRACTION7chain 'E' and (resid 1 through 14 )
8X-RAY DIFFRACTION8chain 'G' and (resid 1 through 14 )
9X-RAY DIFFRACTION9chain 'A' and (resid 59 through 68 )
10X-RAY DIFFRACTION10chain 'A' and (resid 69 through 121 )
11X-RAY DIFFRACTION11chain 'A' and (resid 122 through 139 )
12X-RAY DIFFRACTION12chain 'A' and (resid 140 through 166 )
13X-RAY DIFFRACTION13chain 'B' and (resid 61 through 68 )
14X-RAY DIFFRACTION14chain 'B' and (resid 69 through 96 )
15X-RAY DIFFRACTION15chain 'B' and (resid 97 through 139 )
16X-RAY DIFFRACTION16chain 'B' and (resid 140 through 165 )
17X-RAY DIFFRACTION17chain 'C' and (resid 56 through 96 )
18X-RAY DIFFRACTION18chain 'C' and (resid 97 through 139 )
19X-RAY DIFFRACTION19chain 'C' and (resid 140 through 164 )

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