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- PDB-7b4b: Structural basis of reactivation of oncogenic p53 mutants by a sm... -

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Basic information

Entry
Database: PDB / ID: 7b4b
TitleStructural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ). Human p53DBD-R273C mutant bound to MQ: R273C-MQ (I)
ComponentsCellular tumor antigen p53P53
KeywordsTRANSCRIPTION / TUMOR SUPPRESSOR / DNA BINDING PROTEIN / PROTEIN DNA COMPLEX / MICHAEL ACCEPTOR / MICHAEL REACTION / PROTEIN-DRUG COMPLEX / PROTEIN-DNA-DRUG COMPLEX / LOOP-SHEET-HELIX MOTIF / DNA TARGET / ACTIVATOR / HOOGSTEEN BASE-PAIRING
Function / homology
Function and homology information


Loss of function of TP53 in cancer due to loss of tetramerization ability / Regulation of TP53 Expression / signal transduction by p53 class mediator / negative regulation of G1 to G0 transition / negative regulation of glucose catabolic process to lactate via pyruvate / Transcriptional activation of cell cycle inhibitor p21 / regulation of intrinsic apoptotic signaling pathway by p53 class mediator / Activation of NOXA and translocation to mitochondria / negative regulation of pentose-phosphate shunt / ATP-dependent DNA/DNA annealing activity ...Loss of function of TP53 in cancer due to loss of tetramerization ability / Regulation of TP53 Expression / signal transduction by p53 class mediator / negative regulation of G1 to G0 transition / negative regulation of glucose catabolic process to lactate via pyruvate / Transcriptional activation of cell cycle inhibitor p21 / regulation of intrinsic apoptotic signaling pathway by p53 class mediator / Activation of NOXA and translocation to mitochondria / negative regulation of pentose-phosphate shunt / ATP-dependent DNA/DNA annealing activity / negative regulation of helicase activity / regulation of cell cycle G2/M phase transition / intrinsic apoptotic signaling pathway in response to hypoxia / regulation of fibroblast apoptotic process / oxidative stress-induced premature senescence / oligodendrocyte apoptotic process / negative regulation of miRNA processing / positive regulation of thymocyte apoptotic process / glucose catabolic process to lactate via pyruvate / regulation of tissue remodeling / positive regulation of mitochondrial membrane permeability / negative regulation of mitophagy / positive regulation of programmed necrotic cell death / mRNA transcription / bone marrow development / circadian behavior / histone deacetylase regulator activity / T cell proliferation involved in immune response / regulation of mitochondrial membrane permeability involved in apoptotic process / RUNX3 regulates CDKN1A transcription / germ cell nucleus / regulation of DNA damage response, signal transduction by p53 class mediator / TP53 regulates transcription of additional cell cycle genes whose exact role in the p53 pathway remain uncertain / TP53 Regulates Transcription of Death Receptors and Ligands / Activation of PUMA and translocation to mitochondria / negative regulation of neuroblast proliferation / DNA damage response, signal transduction by p53 class mediator resulting in transcription of p21 class mediator / Formation of Senescence-Associated Heterochromatin Foci (SAHF) / negative regulation of glial cell proliferation / Regulation of TP53 Activity through Association with Co-factors / positive regulation of execution phase of apoptosis / mitochondrial DNA repair / T cell lineage commitment / negative regulation of DNA replication / ER overload response / B cell lineage commitment / thymocyte apoptotic process / positive regulation of cardiac muscle cell apoptotic process / TP53 regulates transcription of several additional cell death genes whose specific roles in p53-dependent apoptosis remain uncertain / TP53 Regulates Transcription of Caspase Activators and Caspases / entrainment of circadian clock by photoperiod / cardiac septum morphogenesis / PI5P Regulates TP53 Acetylation / Association of TriC/CCT with target proteins during biosynthesis / Zygotic genome activation (ZGA) / necroptotic process / negative regulation of telomere maintenance via telomerase / positive regulation of release of cytochrome c from mitochondria / rRNA transcription / TP53 Regulates Transcription of Genes Involved in Cytochrome C Release / TFIID-class transcription factor complex binding / mitophagy / SUMOylation of transcription factors / intrinsic apoptotic signaling pathway by p53 class mediator / neuroblast proliferation / general transcription initiation factor binding / cellular response to actinomycin D / Transcriptional Regulation by VENTX / response to X-ray / DNA damage response, signal transduction by p53 class mediator / replicative senescence / intrinsic apoptotic signaling pathway in response to endoplasmic reticulum stress / chromosome organization / gastrulation / cellular response to UV-C / response to inorganic substance / hematopoietic stem cell differentiation / intrinsic apoptotic signaling pathway in response to DNA damage by p53 class mediator / negative regulation of reactive oxygen species metabolic process / positive regulation of RNA polymerase II transcription preinitiation complex assembly / MDM2/MDM4 family protein binding / glial cell proliferation / embryonic organ development / cellular response to glucose starvation / Pyroptosis / cis-regulatory region sequence-specific DNA binding / hematopoietic progenitor cell differentiation / TP53 Regulates Transcription of Genes Involved in G1 Cell Cycle Arrest / somitogenesis / type II interferon-mediated signaling pathway / DNA damage response, signal transduction by p53 class mediator resulting in cell cycle arrest / positive regulation of intrinsic apoptotic signaling pathway / negative regulation of fibroblast proliferation / negative regulation of stem cell proliferation / core promoter sequence-specific DNA binding / cardiac muscle cell apoptotic process / response to salt stress / transcription initiation-coupled chromatin remodeling / mitotic G1 DNA damage checkpoint signaling / Regulation of TP53 Activity through Acetylation
Similarity search - Function
Cellular tumor antigen p53, transactivation domain 2 / Transactivation domain 2 / p53 transactivation domain / P53 transactivation motif / p53 family signature. / p53, tetramerisation domain / P53 tetramerisation motif / p53, DNA-binding domain / P53 DNA-binding domain / p53 tumour suppressor family ...Cellular tumor antigen p53, transactivation domain 2 / Transactivation domain 2 / p53 transactivation domain / P53 transactivation motif / p53 family signature. / p53, tetramerisation domain / P53 tetramerisation motif / p53, DNA-binding domain / P53 DNA-binding domain / p53 tumour suppressor family / p53-like tetramerisation domain superfamily / p53/RUNT-type transcription factor, DNA-binding domain superfamily / p53-like transcription factor, DNA-binding
Similarity search - Domain/homology
DI(HYDROXYETHYL)ETHER / (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one / (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one / Cellular tumor antigen p53
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.76 Å
AuthorsDegtjarik, O. / Rozenberg, H. / Shakked, Z.
Funding support1items
OrganizationGrant numberCountry
Aprea Therapeutics AB
CitationJournal: Nat Commun / Year: 2021
Title: Structural basis of reactivation of oncogenic p53 mutants by a small molecule: methylene quinuclidinone (MQ).
Authors: Degtjarik, O. / Golovenko, D. / Diskin-Posner, Y. / Abrahmsen, L. / Rozenberg, H. / Shakked, Z.
History
DepositionDec 2, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0Dec 8, 2021Provider: repository / Type: Initial release
Revision 1.1Dec 15, 2021Group: Database references / Category: citation / citation_author
Item: _citation.country / _citation.journal_abbrev ..._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 / _citation_author.identifier_ORCID
Revision 1.2Jan 31, 2024Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Cellular tumor antigen p53
B: Cellular tumor antigen p53
C: Cellular tumor antigen p53
D: Cellular tumor antigen p53
hetero molecules


Theoretical massNumber of molelcules
Total (without water)91,92024
Polymers89,8064
Non-polymers2,11420
Water11,440635
1


  • Idetical with deposited unit
  • defined by author&software
  • tetramer
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4330 Å2
ΔGint5 kcal/mol
Surface area35440 Å2
MethodPISA
Unit cell
Length a, b, c (Å)68.730, 70.686, 85.107
Angle α, β, γ (deg.)90.000, 90.290, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z

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Components

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Protein , 1 types, 4 molecules ABCD

#1: Protein
Cellular tumor antigen p53 / P53 / Antigen NY-CO-13 / Phosphoprotein p53 / Tumor suppressor p53


Mass: 22451.531 Da / Num. of mol.: 4 / Fragment: p53 human DNA binding domain / Mutation: R273C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TP53, P53 / Plasmid: pET-27-b / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P04637

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Non-polymers , 6 types, 655 molecules

#2: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#3: Chemical
ChemComp-QN8 / (2~{R})-2-methyl-1-azabicyclo[2.2.2]octan-3-one


Mass: 139.195 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C8H13NO / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-QNN / (2~{S})-2-methyl-1-azabicyclo[2.2.2]octan-3-one


Mass: 139.195 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C8H13NO / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H6O2
#6: Chemical ChemComp-PEG / DI(HYDROXYETHYL)ETHER / Diethylene glycol


Mass: 106.120 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C4H10O3
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 635 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Nonpolymer detailsTwo enantiomers, QNN and QN8 are produced by addition reaction of the michael acceptor compound "2- ...Two enantiomers, QNN and QN8 are produced by addition reaction of the michael acceptor compound "2-methylenequinuclidin-3-one" with cysteine or lysine. As such, QNN and QN8 bind covalently to the thiol group of cysteine or amino group of lysine. The chiral definitions of QNN and QN8 bound to cysteines are reversed to that of the pseudo free ligands.

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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: 2.3 Å3/Da / Density % sol: 46.57 % / Mosaicity: 0.259 °
Crystal growTemperature: 292 K / Method: evaporation / pH: 6.1
Details: PROTEIN/DNA RATIO 1:2.4, 0.2M Sodium Fluoride, 20% w/v PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.972 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 2, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.972 Å / Relative weight: 1
ReflectionResolution: 1.76→40 Å / Num. obs: 78718 / % possible obs: 96.8 % / Redundancy: 4.2 % / Rmerge(I) obs: 0.113 / Rpim(I) all: 0.061 / Rrim(I) all: 0.129 / Χ2: 0.995 / Net I/σ(I): 5.1 / Num. measured all: 327275
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2Rpim(I) allRrim(I) allΧ2% possible all
1.76-1.793.90.57438420.8330.3150.6580.6795.5
1.79-1.823.90.5438730.8370.2970.6190.68195.7
1.82-1.863.80.45638490.870.2580.5260.68895.3
1.86-1.93.90.40938210.8860.2280.4710.71594.8
1.9-1.944.30.36739230.9280.1940.4170.72696.7
1.94-1.984.30.32339050.9340.170.3660.7596.6
1.98-2.034.30.28539330.9430.150.3240.76896.7
2.03-2.094.30.24439350.960.1290.2770.84896.9
2.09-2.154.20.2139300.9640.1120.2390.83297
2.15-2.224.10.18339240.9680.10.210.89296.9
2.22-2.33.90.1639030.970.090.1840.97296
2.3-2.394.40.15539310.9780.0810.1760.92697.6
2.39-2.54.40.14339750.980.0750.1621.00597.7
2.5-2.634.40.12739700.9760.0660.1441.11597.5
2.63-2.794.20.11639540.9780.0630.1331.3497.7
2.79-3.013.90.10239520.9830.0580.1181.29296.9
3.01-3.314.50.09540270.9860.050.1081.39798.3
3.31-3.794.30.08840090.9840.0470.11.37198
3.79-4.7740.08139950.9870.0450.0931.30697.1
4.77-404.20.08340670.9910.0450.0951.43197

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
PHENIX1.18.2-3874refinement
HKL-2000data reduction
HKL-2000data scaling
PHASERphasing
PDB_EXTRACT3.25data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4IBQ

4ibq


Resolution: 1.76→36.46 Å / SU ML: 0.1975 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 25.1454
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2184 2008 2.55 %
Rwork0.1795 76666 -
obs0.1805 78674 96.58 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 31.58 Å2
Refinement stepCycle: LAST / Resolution: 1.76→36.46 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5798 0 134 635 6567
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0076592
X-RAY DIFFRACTIONf_angle_d0.84519048
X-RAY DIFFRACTIONf_chiral_restr0.0544988
X-RAY DIFFRACTIONf_plane_restr0.00541213
X-RAY DIFFRACTIONf_dihedral_angle_d19.35992485
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.76-1.80.29931350.24455204X-RAY DIFFRACTION92.74
1.8-1.850.28551280.22735387X-RAY DIFFRACTION95.51
1.85-1.90.23861410.21285386X-RAY DIFFRACTION95.1
1.9-1.960.26981370.19635477X-RAY DIFFRACTION96.51
1.96-2.030.28521500.19675435X-RAY DIFFRACTION96.81
2.03-2.120.25561410.19055445X-RAY DIFFRACTION96.88
2.12-2.210.26721340.18835535X-RAY DIFFRACTION96.86
2.21-2.330.27781460.18775407X-RAY DIFFRACTION96.56
2.33-2.470.24671500.18845525X-RAY DIFFRACTION97.59
2.47-2.670.22111380.18445587X-RAY DIFFRACTION97.6
2.67-2.930.25011560.1865484X-RAY DIFFRACTION97.16
2.93-3.360.18821440.17085587X-RAY DIFFRACTION98.17
3.36-4.230.16991550.1575568X-RAY DIFFRACTION97.58
4.23-36.460.18291530.16565639X-RAY DIFFRACTION97.02
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)
10.278729707858-0.02514371555970.1032142121040.06800647623740.004633824360210.237148976619-0.0434415059861-0.1430897405940.1762616847720.006680711494510.01883822405360.07457920699540.104804976506-0.15572700090.03485961069370.1546146354540.0191928149759-0.0001609839738770.113441268608-0.00528624329010.166690662934-0.95940442381-2.2082505473212.8843129069
20.0679745750783-0.02295832206220.05354728298310.00438687241508-0.01545698396830.0469967346907-0.03229394443830.0984759595275-0.109587158160.02400349906720.0596349794484-0.1708312519150.2721907633180.193832739814-0.02743304337620.2152498334060.009392573368280.02591173381560.0903833957703-0.04087039015740.21080144556111.3978462271-13.385766526.16988665437
30.07728754650960.06645253658040.04438646636120.05893796112430.02958042702650.0959858714114-0.09727204106210.1460889828050.0223862224115-0.01360302975210.0592582001577-0.191786109091-0.02873697365380.287915289703-0.02369617575070.1550819781760.01409274052350.00714039921020.128311774992-0.002407473172260.22213767588117.2622369134-2.977719441457.40980885068
40.1611422287220.0710630256089-0.05049454006690.21993789126-0.07479962422890.0372903134807-0.02080998673770.03804648493730.088418858596-0.02964887308350.02764612526270.054613771193-0.01264193006330.009114060591630.1045060741330.1406333819920.01521975037960.01505433059980.0380164805474-0.02807339480170.1286832396845.58491990504-4.223792803259.94758637284
50.0605592804593-0.01724296128290.008913986031920.013100581262-0.01946700381250.03993593629480.153570036470.0625322224092-0.0810986960239-0.0379871269390.06086847402280.0426147717322-0.0441321683887-0.004567318132270.004275805393690.2187353024640.00532987622283-0.07623111131450.172614214174-0.07551780657720.269560631415-10.7034032329-10.1118084428-0.0370872426009
60.240987618672-0.02488813336510.3143093175860.0610318906479-0.06878094164970.576741829383-0.0363584425138-0.450813416313-0.252810086247-0.00410640016770.02658831476220.1109784909830.0392940525984-0.310397202772-0.1352592569840.1023356748880.01055832715390.05009270578420.2001843660170.08686195989750.0969256156208-2.70329650435-3.4094357653654.17492515
70.1217844698030.06584463877740.07339050116320.05648188397390.003520141386060.3323627452990.02881729872480.142132511564-0.262573847660.0233168197752-0.0593409576411-0.019367125886-0.04944107895770.180067177301-0.01870970641320.1570707087370.01809973705030.00550612586390.118336936314-0.04079914495040.19375654614111.2658538675-6.1722900458641.4475163205
80.00609496818757-0.001527327981556.04793267826E-50.02323627724890.0002817184195940.000744716541258-0.0471603649575-0.1723307472340.05521329214740.09489753908020.04169915178850.000121102197717-0.06042876403080.051505576185-0.00306880221030.2221459038620.0317897730417-0.004352763297940.163233203026-0.03105748513120.1580055062779.544924408195.1026101427453.5039565098
90.4033323225420.2000059807940.08655648414690.286410911136-0.005787462843330.126953498571-0.0266960843824-0.13792546839-0.1854717214080.00336686757477-0.08061717565950.0731387422659-0.0192386680368-0.186292492852-0.08274053731170.1291755960320.02989562201830.01819460201470.143834046291-0.03222987421380.1218173932065.78479649818-2.4567206425651.3033080008
100.112130314325-0.06639470274730.09381913719440.1333237305860.07876408516880.267123355833-0.0919388892023-0.321306748647-0.2756061129110.0253435519689-0.0578051272286-0.073747706904-0.01494756253090.149459506156-0.1829418084790.1581878150860.01960644165840.01543658244390.2874032120490.1495673474980.2593833761786.48775630332-8.5379482921959.6802758598
110.04088715613880.041923580389-0.06294109838780.05595316169-0.0367269566260.114812304127-0.0329034396113-0.163123820458-0.2126527252510.0745656880535-0.050585460977-0.0570320499980.04881587096080.0482731797475-0.1713333527850.0794855607111-0.03930283164960.03019385316680.1932844251330.3079515426270.0924350729348-1.1384158953-8.9564218795852.6534399248
120.002621709186490.005464728318990.003359420536140.00532490549090.002550193924010.00646891696174-0.01147838451120.103794808719-0.10839748621-0.0743093530313-0.0565308961240.01956103096040.0639586692636-0.0400705211902-1.35345989409E-50.2175657133680.04322609323440.02885778755250.484453759117-0.02841394056760.261830198867-11.2043829037-2.5217199773738.0913128246
130.111510126925-0.0237413210981-0.03826465592850.157223526399-0.03972504567880.06691050776190.02658312865690.1796867172580.156829307694-0.0005124176439830.05414255680290.116963956922-0.0038501320742-0.1198409309630.1265439811050.1116442942010.0233180182793-0.01203686061570.2796076815370.009717651032030.0966228568313-36.8050723234.0901122647350.137379284
140.03362344255920.00908649029532-0.01998397781780.01898104333190.0009663757098750.036972157568-0.122316003048-0.04145342951740.0835101905019-0.003079023571920.0321598579096-0.1152307373960.09262152389880.166854040535-5.68786607751E-50.1930944498370.0187481702231-0.01281607791660.443120941805-0.008836606314620.196941661936-21.63256198273.5090729390662.1562635217
150.361337378798-0.128380948178-0.06274378917970.162991445464-0.07993360667150.109213233843-0.0154276775440.1117227156940.0455491085008-0.0333912983955-0.0506194093312-0.04083242854330.0573290974226-0.1437654813481.46131258392E-50.1478889611540.00751544521641-0.004675831638750.324680468994-0.0101886516250.149715094716-29.09046561973.3532098544551.3478583554
160.3363093016-0.2226816608540.1402781366770.186797225939-0.09248160495930.0588841068637-0.00211784354598-0.1726951225560.097515622570.0759083845866-0.0807000249736-0.0471072192618-0.07836602407250.00448627401575-0.00465238067480.1926042747130.0332351435677-0.002167811872390.524379122683-0.019637065430.153035379669-46.18073427272.9236731088265.1213644617
170.03899529869750.0563350780095-0.07072208468020.0790207087183-0.1043137873190.136242924365-0.004373659925570.165984068409-0.03380298616710.04930640613090.0595347348229-0.00969133368132-0.0986322494511-0.2083979999550.0339916841330.2711596969470.0923894148091-0.102254277330.563499297225-0.05344175361360.267200757252-30.1943282957.22991027145-4.86348041622
180.0794942429333-0.00610178995219-0.0192599848280.03711745489250.06555583903440.112030243179-0.03014466848450.0576017701546-0.1471035940220.0215553862389-0.086529119690.08386189126710.09938651047450.0700531305422-0.126505687876-0.0668369222809-0.008338858300270.1126670024270.171811523527-0.0820541473970.108183507614-38.68541219160.43728879185712.8188778642
190.01118427740250.00869968404579-0.01731379083780.205595384501-0.1175786848510.07866349903830.05017963167720.171151061525-0.0683598340699-0.09154028968120.01784952033030.1726465679310.0901702494537-0.09055916154250.1922652029310.146867801532-0.0628674161589-0.007862984846940.361603555758-0.1803321364010.282502388579-31.6972842171-5.08718554126-1.4344686107
200.366000805761-0.0520178582331-0.08623858161960.03390162639680.004230993007540.02381282419240.04804708336870.1235764026110.2639236467110.02568966548240.03205135420690.00377353697003-0.1182633268940.0606088235620.01693457299290.173103671539-0.01917371782640.04021106809340.10299029677-0.03939091866020.218381503795-23.879951655412.05152266739.84446938338
210.0114525795134-0.006448859397570.0088451734310.00503045040964-0.009821408915370.0118486078138-0.0371554292546-0.175382881832-0.03638707478410.108424428526-0.0182577717886-0.1032797576420.04257993754610.0465897035708-0.0001338820300930.195605798231-0.0276478020832-0.02957299657110.3071597372680.009291842096460.240980279325-17.20596281192.2085199900619.5212755321
220.228423579245-0.06065022396290.0462520682230.134840628719-0.04982137439430.0256808933364-0.0339797123220.0622841517694-0.05201208139790.0463967953615-0.0978313820531-0.06866239888790.0920987539025-2.84463104154E-5-0.2637378872640.169296687819-0.05012158747020.01852684248060.05885345475730.08827308660890.215456908354-17.39307281371.421213907267.8073451281
230.174439737649-0.0134578238431-0.07125083288790.0845559634646-0.04363220049520.0599276690316-0.1002925833910.229713578189-0.330246577983-0.0126021921388-0.2038507057920.1617232176140.0958863561655-0.206390667445-0.316623659280.0298642208054-0.1615055847540.005489473136110.0147824599619-0.171411913450.179777583152-27.5169498448-4.956486382224.82796261368
240.0536520930827-0.05602865087670.03888140520390.167664770441-0.0121654444480.03234447536870.0912693483814-0.1506991964130.03963043291290.0883737479021-0.006946196967720.0118744020037-0.01057496530450.05405767889230.05753032211070.326873552919-0.04891320093890.03925689678940.188336305946-0.06332938070140.0973016894362-27.169577623512.051459046621.1988064789
25-0.0001981304536990.00152770244659-0.0080623006043-0.00255079756349-0.001376257612510.005607260651210.01153748732750.229679346150.05349808619670.0500931432956-0.06281168543390.04635301962350.01219731387050.09503158720342.84756034421E-50.1555740401020.00585531563043-0.01110940560830.276405586839-0.04042071340440.144430402614-24.33835083363.63288957878-1.00658290571
260.08281733961820.136148608859-0.09986808401460.264802528062-0.1653789787740.1342424932980.1195755408780.1840447165-0.0230789290760.00110350434118-0.08760495743620.0607080706433-0.02586374810650.06005718191220.03226334887050.06785523928350.0168264421844-0.00451578375190.214457682054-0.02731674242560.0681558657003-31.80640596016.861325856965.89584179297
270.05299517302910.116889485502-0.059534627650.309678110307-0.1668987634350.08824562809650.0457426105675-0.1021268353850.101239954946-0.0371613933036-0.0176690313010.08399139457950.06709577429640.05723137558680.03843458179710.246207425925-0.07759834239970.09508731279940.31577753933-0.1604856217580.282595462806-42.68973841156.7207779279920.2257098356
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 97 through 155 )AA97 - 1551 - 64
22chain 'A' and (resid 156 through 180 )AA156 - 18065 - 92
33chain 'A' and (resid 181 through 213 )AA181 - 21393 - 123
44chain 'A' and (resid 214 through 277 )AA214 - 277124 - 199
55chain 'A' and (resid 278 through 289 )AA278 - 289200 - 211
66chain 'B' and (resid 97 through 163 )BE97 - 1631 - 70
77chain 'B' and (resid 164 through 194 )BE164 - 19471 - 104
88chain 'B' and (resid 195 through 203 )BE195 - 203105 - 113
99chain 'B' and (resid 204 through 250 )BE204 - 250114 - 165
1010chain 'B' and (resid 251 through 263 )BE251 - 263166 - 178
1111chain 'B' and (resid 264 through 274 )BE264 - 274179 - 192
1212chain 'B' and (resid 275 through 287 )BE275 - 287193 - 209
1313chain 'C' and (resid 97 through 168 )CK97 - 1681 - 77
1414chain 'C' and (resid 169 through 194 )CK169 - 19478 - 100
1515chain 'C' and (resid 195 through 274 )CK195 - 274101 - 189
1616chain 'C' and (resid 275 through 288 )CK275 - 288190 - 204
1717chain 'D' and (resid 97 through 109 )DP97 - 1091 - 15
1818chain 'D' and (resid 110 through 140 )DP110 - 14016 - 50
1919chain 'D' and (resid 141 through 155 )DP141 - 15551 - 66
2020chain 'D' and (resid 156 through 176 )DP156 - 17667 - 88
2121chain 'D' and (resid 177 through 194 )DP177 - 19489 - 104
2222chain 'D' and (resid 195 through 213 )DP195 - 213105 - 125
2323chain 'D' and (resid 214 through 236 )DP214 - 236126 - 146
2424chain 'D' and (resid 237 through 250 )DP237 - 250147 - 164
2525chain 'D' and (resid 251 through 263 )DP251 - 263165 - 177
2626chain 'D' and (resid 264 through 274 )DP264 - 274178 - 193
2727chain 'D' and (resid 275 through 288 )DP275 - 288194 - 209

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