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- PDB-8tbh: Tricomplex of RMC-7977, KRAS G12R, and CypA -

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Basic information

Entry
Database: PDB / ID: 8tbh
TitleTricomplex of RMC-7977, KRAS G12R, and CypA
Components
  • GTPase KRas
  • Peptidyl-prolyl cis-trans isomerase A
KeywordsHYDROLASE/INHIBITOR / inhibitor / complex / small GTPase / cancer / tricomplex / HYDROLASE-INHIBITOR complex
Function / homology
Function and homology information


negative regulation of protein K48-linked ubiquitination / negative regulation of viral life cycle / regulation of apoptotic signaling pathway / cell adhesion molecule production / lipid droplet organization / heparan sulfate binding / regulation of viral genome replication / leukocyte chemotaxis / endothelial cell activation / virion binding ...negative regulation of protein K48-linked ubiquitination / negative regulation of viral life cycle / regulation of apoptotic signaling pathway / cell adhesion molecule production / lipid droplet organization / heparan sulfate binding / regulation of viral genome replication / leukocyte chemotaxis / endothelial cell activation / virion binding / Basigin interactions / negative regulation of stress-activated MAPK cascade / forebrain astrocyte development / negative regulation of epithelial cell differentiation / regulation of synaptic transmission, GABAergic / cyclosporin A binding / epithelial tube branching involved in lung morphogenesis / type I pneumocyte differentiation / Minus-strand DNA synthesis / Plus-strand DNA synthesis / Uncoating of the HIV Virion / Rac protein signal transduction / Early Phase of HIV Life Cycle / skeletal muscle cell differentiation / positive regulation of Rac protein signal transduction / Integration of provirus / Signaling by RAS GAP mutants / Signaling by RAS GTPase mutants / Activation of RAS in B cells / APOBEC3G mediated resistance to HIV-1 infection / RAS signaling downstream of NF1 loss-of-function variants / RUNX3 regulates p14-ARF / Calcineurin activates NFAT / viral release from host cell / SOS-mediated signalling / Activated NTRK3 signals through RAS / Activated NTRK2 signals through RAS / SHC1 events in ERBB4 signaling / Signalling to RAS / positive regulation of viral genome replication / Binding and entry of HIV virion / SHC-related events triggered by IGF1R / glial cell proliferation / Activated NTRK2 signals through FRS2 and FRS3 / Estrogen-stimulated signaling through PRKCZ / SHC-mediated cascade:FGFR3 / MET activates RAS signaling / protein peptidyl-prolyl isomerization / Signaling by PDGFRA transmembrane, juxtamembrane and kinase domain mutants / Signaling by PDGFRA extracellular domain mutants / SHC-mediated cascade:FGFR2 / PTK6 Regulates RHO GTPases, RAS GTPase and MAP kinases / SHC-mediated cascade:FGFR4 / Signaling by FGFR4 in disease / negative regulation of oxidative stress-induced intrinsic apoptotic signaling pathway / Erythropoietin activates RAS / SHC-mediated cascade:FGFR1 / protein-membrane adaptor activity / FRS-mediated FGFR3 signaling / positive regulation of protein dephosphorylation / Signaling by CSF3 (G-CSF) / positive regulation of glial cell proliferation / Signaling by FLT3 ITD and TKD mutants / homeostasis of number of cells within a tissue / FRS-mediated FGFR2 signaling / FRS-mediated FGFR4 signaling / Signaling by FGFR3 in disease / p38MAPK events / Tie2 Signaling / FRS-mediated FGFR1 signaling / striated muscle cell differentiation / Signaling by FGFR2 in disease / GRB2 events in EGFR signaling / SHC1 events in EGFR signaling / EGFR Transactivation by Gastrin / Signaling by FLT3 fusion proteins / FLT3 Signaling / Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation / Ras activation upon Ca2+ influx through NMDA receptor / Signaling by FGFR1 in disease / GRB2 events in ERBB2 signaling / activation of protein kinase B activity / NCAM signaling for neurite out-growth / CD209 (DC-SIGN) signaling / SHC1 events in ERBB2 signaling / Downstream signal transduction / Constitutive Signaling by Overexpressed ERBB2 / Insulin receptor signalling cascade / neutrophil chemotaxis / small monomeric GTPase / Signaling by phosphorylated juxtamembrane, extracellular and kinase domain KIT mutants / G protein activity / negative regulation of protein phosphorylation / VEGFR2 mediated cell proliferation / peptidylprolyl isomerase / peptidyl-prolyl cis-trans isomerase activity / positive regulation of protein secretion / FCERI mediated MAPK activation / Signaling by ERBB2 TMD/JMD mutants / regulation of long-term neuronal synaptic plasticity
Similarity search - Function
Cyclophilin-type peptidyl-prolyl cis-trans isomerase / Cyclophilin-type peptidyl-prolyl cis-trans isomerase, conserved site / Cyclophilin-type peptidyl-prolyl cis-trans isomerase signature. / Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain profile. / Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain / Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD / Cyclophilin-like domain superfamily / Small GTPase, Ras-type / small GTPase Ras family profile. / Ran (Ras-related nuclear proteins) /TC4 subfamily of small GTPases ...Cyclophilin-type peptidyl-prolyl cis-trans isomerase / Cyclophilin-type peptidyl-prolyl cis-trans isomerase, conserved site / Cyclophilin-type peptidyl-prolyl cis-trans isomerase signature. / Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain profile. / Cyclophilin-type peptidyl-prolyl cis-trans isomerase domain / Cyclophilin type peptidyl-prolyl cis-trans isomerase/CLD / Cyclophilin-like domain superfamily / Small GTPase, Ras-type / small GTPase Ras family profile. / Ran (Ras-related nuclear proteins) /TC4 subfamily of small GTPases / Rho (Ras homology) subfamily of Ras-like small GTPases / Ras subfamily of RAS small GTPases / Small GTPase / Ras family / Rab subfamily of small GTPases / Small GTP-binding protein domain / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER / : / GTPase KRas / Peptidyl-prolyl cis-trans isomerase A
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.5 Å
AuthorsBar Ziv, T. / Zhang, D. / Tomlinson, A.C.A. / Knox, J.E. / Yano, J.K.
Funding support1items
OrganizationGrant numberCountry
Not funded
CitationJournal: Nature / Year: 2024
Title: Concurrent inhibition of oncogenic and wild-type RAS-GTP for cancer therapy.
Authors: Holderfield, M. / Lee, B.J. / Jiang, J. / Tomlinson, A. / Seamon, K.J. / Mira, A. / Patrucco, E. / Goodhart, G. / Dilly, J. / Gindin, Y. / Dinglasan, N. / Wang, Y. / Lai, L.P. / Cai, S. / ...Authors: Holderfield, M. / Lee, B.J. / Jiang, J. / Tomlinson, A. / Seamon, K.J. / Mira, A. / Patrucco, E. / Goodhart, G. / Dilly, J. / Gindin, Y. / Dinglasan, N. / Wang, Y. / Lai, L.P. / Cai, S. / Jiang, L. / Nasholm, N. / Shifrin, N. / Blaj, C. / Shah, H. / Evans, J.W. / Montazer, N. / Lai, O. / Shi, J. / Ahler, E. / Quintana, E. / Chang, S. / Salvador, A. / Marquez, A. / Cregg, J. / Liu, Y. / Milin, A. / Chen, A. / Ziv, T.B. / Parsons, D. / Knox, J.E. / Klomp, J.E. / Roth, J. / Rees, M. / Ronan, M. / Cuevas-Navarro, A. / Hu, F. / Lito, P. / Santamaria, D. / Aguirre, A.J. / Waters, A.M. / Der, C.J. / Ambrogio, C. / Wang, Z. / Gill, A.L. / Koltun, E.S. / Smith, J.A.M. / Wildes, D. / Singh, M.
History
DepositionJun 28, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Feb 7, 2024Provider: repository / Type: Initial release
Revision 1.1Apr 24, 2024Group: 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.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Jun 5, 2024Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: GTPase KRas
B: GTPase KRas
C: Peptidyl-prolyl cis-trans isomerase A
D: Peptidyl-prolyl cis-trans isomerase A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)77,98810
Polymers75,1654
Non-polymers2,8236
Water10,593588
1
A: GTPase KRas
D: Peptidyl-prolyl cis-trans isomerase A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,9945
Polymers37,5832
Non-polymers1,4123
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: GTPase KRas
C: Peptidyl-prolyl cis-trans isomerase A
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,9945
Polymers37,5832
Non-polymers1,4123
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)66.418, 85.673, 127.534
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number19
Space group name H-MP212121
Space group name HallP2ac2ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x,y+1/2,-z+1/2
#4: -x+1/2,-y,z+1/2

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Components

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Protein , 2 types, 4 molecules ABCD

#1: Protein GTPase KRas / K-Ras 2 / Ki-Ras / c-K-ras / c-Ki-ras


Mass: 19458.979 Da / Num. of mol.: 2 / Mutation: G12R
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: KRAS, KRAS2, RASK2 / Production host: Escherichia coli (E. coli) / References: UniProt: P01116, small monomeric GTPase
#2: Protein Peptidyl-prolyl cis-trans isomerase A / PPIase A / Cyclophilin A / Cyclosporin A-binding protein / Rotamase A


Mass: 18123.582 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: PPIA, CYPA / Production host: Escherichia coli (E. coli) / References: UniProt: P62937, peptidylprolyl isomerase

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Non-polymers , 4 types, 594 molecules

#3: Chemical ChemComp-GNP / PHOSPHOAMINOPHOSPHONIC ACID-GUANYLATE ESTER


Mass: 522.196 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H17N6O13P3
Comment: GppNHp, GMPPNP, energy-carrying molecule analogue*YM
#4: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#5: Chemical ChemComp-ZNI / (1R,5S,6r)-N-[(1P,7S,9S,13S,20M)-20-{5-(4-cyclopropylpiperazin-1-yl)-2-[(1S)-1-methoxyethyl]pyridin-3-yl}-21-ethyl-17,17-dimethyl-8,14-dioxo-15-oxa-4-thia-9,21,27,28-tetraazapentacyclo[17.5.2.1~2,5~.1~9,13~.0~22,26~]octacosa-1(24),2,5(28),19,22,25-hexaen-7-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide / RMC-7977


Mass: 865.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C47H60N8O6S / Feature type: SUBJECT OF INVESTIGATION
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 588 / 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: 2.35 Å3/Da / Density % sol: 47.57 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / Details: 17% PEG4000, 0.1 M imidazole, pH 8.0

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.95375 Å
DetectorType: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Jun 16, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95375 Å / Relative weight: 1
ReflectionResolution: 1.5→63.77 Å / Num. obs: 116906 / % possible obs: 99.75 % / Redundancy: 7.3 % / Biso Wilson estimate: 22.21 Å2 / CC1/2: 0.998 / CC star: 0.999 / Rmerge(I) obs: 0.1048 / Rpim(I) all: 0.04139 / Rrim(I) all: 0.1129 / Net I/σ(I): 7.51
Reflection shellResolution: 1.5→1.554 Å / Redundancy: 7.5 % / Rmerge(I) obs: 2.692 / Mean I/σ(I) obs: 0.55 / Num. unique obs: 11564 / CC1/2: 0.37 / CC star: 0.735 / Rpim(I) all: 1.035 / Rrim(I) all: 2.888 / % possible all: 99.25

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
PHASERphasing
HKL-2000data reduction
Aimlessdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.5→63.77 Å / SU ML: 0.2456 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 27.7011
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2251 5937 5.09 %
Rwork0.1959 110773 -
obs0.1974 116710 99.68 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 35.51 Å2
Refinement stepCycle: LAST / Resolution: 1.5→63.77 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5290 0 124 588 6002
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00565564
X-RAY DIFFRACTIONf_angle_d0.80927533
X-RAY DIFFRACTIONf_chiral_restr0.0753808
X-RAY DIFFRACTIONf_plane_restr0.0052967
X-RAY DIFFRACTIONf_dihedral_angle_d13.36132135
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.5-1.520.42292220.38933529X-RAY DIFFRACTION96.85
1.52-1.530.34161780.36473655X-RAY DIFFRACTION99.3
1.53-1.550.37881880.35533652X-RAY DIFFRACTION99.43
1.55-1.570.37232020.34443639X-RAY DIFFRACTION99.53
1.57-1.590.34522020.32763644X-RAY DIFFRACTION99.61
1.59-1.620.30921930.30673664X-RAY DIFFRACTION99.66
1.62-1.640.31951900.30073634X-RAY DIFFRACTION99.74
1.64-1.660.40022090.30933671X-RAY DIFFRACTION99.77
1.66-1.690.35411950.29173658X-RAY DIFFRACTION99.79
1.69-1.720.30441620.27253671X-RAY DIFFRACTION99.61
1.72-1.750.26531900.25383707X-RAY DIFFRACTION99.64
1.75-1.780.28511950.24343650X-RAY DIFFRACTION99.77
1.78-1.810.28891730.23863657X-RAY DIFFRACTION99.74
1.81-1.850.26651960.23293711X-RAY DIFFRACTION99.8
1.85-1.890.27761900.22213642X-RAY DIFFRACTION99.69
1.89-1.930.24121970.21563664X-RAY DIFFRACTION99.51
1.93-1.980.23691980.2063686X-RAY DIFFRACTION99.87
1.98-2.030.27111970.2133678X-RAY DIFFRACTION99.95
2.03-2.090.24631890.20963724X-RAY DIFFRACTION99.87
2.09-2.160.24691910.20133692X-RAY DIFFRACTION99.92
2.16-2.240.23282080.19713683X-RAY DIFFRACTION99.9
2.24-2.330.24052060.19723712X-RAY DIFFRACTION99.97
2.33-2.440.22411910.19483703X-RAY DIFFRACTION99.92
2.44-2.560.24292010.19633719X-RAY DIFFRACTION99.95
2.56-2.720.24342020.1973712X-RAY DIFFRACTION99.95
2.72-2.930.23462070.18683746X-RAY DIFFRACTION99.92
2.93-3.230.20142100.18273730X-RAY DIFFRACTION100
3.23-3.70.19952300.16893766X-RAY DIFFRACTION99.97
3.7-4.660.15662280.14333783X-RAY DIFFRACTION99.95
4.66-63.770.17891970.16183991X-RAY DIFFRACTION99.83
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
13.862268291220.5980225229860.741013753373.024269686741.323541033484.07600024666-0.0348076962674-0.0651524500072-0.008066140592850.159943895108-0.0322992768087-0.2174263341990.02862167170720.1473104801290.0292045540410.168888378422-0.006859289051210.007114489111030.179237801340.04174579709740.130984976288-15.8856370157-9.619172077613.0929846835
23.494161057852.92456220933-2.975044727725.43490627426-0.3248524984554.00201458813-0.1214270174550.356430835157-0.548001219699-0.476229661708-0.22244293672-0.4977463251890.1517344010130.3788245946830.2898197779770.24800380050.05978365173390.03465137628840.3616354882810.02016265989730.196742891584-15.158838942-19.46061491014.52220767533
36.465486659463.151279463440.878435406494.90628636303-0.3007538979843.970476652490.202642113327-0.3472586274520.4015880995420.56662741316-0.363964339307-0.012439765926-0.2134703517830.42564825350.1123543657180.204777685946-0.0324461616005-0.01154283039140.303427295624-0.03813643913380.15611915529-11.7183589136-7.2218037830117.8362925488
47.034755748273.73254952966-0.455927689452.082450976411.565371009160.5769256764660.197263247799-0.2767324327370.1382343554810.217070518204-0.1746909829920.4119803366170.0281297812353-0.3545496921710.08247854685250.2471934116040.02225657507280.0003188967028270.2694702055960.05154763908630.201643035848-30.3114529371-15.118388666317.24271383
52.18681142497-0.151844161347-0.8190090065192.973587345980.9603031531116.37841269377-0.05771806617660.0177360752580.2563575015480.143560842721-0.0001582961460050.653900636671-0.258558827286-0.7483718577030.0661790148070.1888282577180.06224405120030.03496830645880.2854641673290.01003303800170.277568689449-29.273587929-4.5153356129810.6083424446
63.81727284313-0.464842510284-1.426515116192.780082581690.9688436411444.209844651220.1502269601220.7371906083160.496893541606-0.53188512953-0.09142510761360.172882805664-0.516455008815-0.431886012401-0.06985276356380.2991270400790.0419500247399-0.004060075292170.3403854029850.09019268267970.222554799885-22.4603871786-1.44528804448-0.369994823749
79.96700516129-3.08344227961-2.984243820649.26928072272.882896237562.05961797290.0790554406275-0.4618494805071.157439482110.1669441765660.0886853334296-0.0609822554777-0.9680041896030.254943447942-0.149871043360.358107560516-0.0378164904242-0.009809339727550.221578718216-0.03135940600990.290705145945-16.45265365282.9963770658415.9554620638
83.100516268322.861473010340.71409206384.908277189991.409284564752.027787634770.3792282216890.039328822841-0.2558911015070.697330646144-0.184285905717-0.5781871732610.0542791018674-0.0416926718197-0.216397812510.395856970669-0.0800416109225-0.0715316765240.2906254485550.04347266294190.189146180695-17.6292076289-27.728731920235.8578567705
90.5150816768-0.198115495192-0.6048755365640.06473703962410.2024904388320.6567342266130.184405773016-0.122626526427-1.076882100080.6089325181450.0381825669265-1.365417161820.554351079850.167463931578-0.267976194110.512467790702-0.0416690213521-0.2961906954270.361274463294-0.007222818835960.87411667997-4.9399612975-30.463468135935.8527811315
104.639466920194.06785329691-0.2602623419725.40894135343-0.475934188032.283670282150.03736842420250.1033563098440.01760073938310.264462471190.04491222036390.0850183523945-0.00890342059693-0.152682765431-0.1091595949960.260071772498-0.0278644931454-0.009334348787920.275438083425-0.002556103440280.159164471689-21.5946866052-28.299544076432.42768902
1110.00274970135.44851850659-1.228366930325.707319376171.620390942012.000281909070.235178286553-0.2456820310890.7366860151350.734440430052-0.102369596648-0.0960014862914-0.468969864570.441469088793-0.05308817614780.564284628982-0.00992066666894-0.09107219547880.3389369736940.01080696410460.336436135106-15.1737236336-11.803547712737.350334246
123.236486669241.285271591142.589322468162.941676421960.1385248277763.630293353860.73538261824-0.8676451192410.4183372916581.47701745725-0.723937463156-0.00867623737553-0.286517526763-0.2956608592680.131792377770.957002166625-0.260306434148-0.09157011209350.494490362147-0.02683711983540.209552732874-17.0214540963-18.201919875147.6045406818
131.364918410591.720096771631.652962877863.257446983520.6356280408413.809459875780.419832378939-0.7730162644860.8232672802711.1351939892-0.6007170547170.277792725641-0.340489992237-0.6903305929590.1260062668460.929256301356-0.2305884518980.07334100570960.579029491215-0.06982770663410.198609942518-24.6228176911-20.40838983646.4271990062
140.874226361754-1.26552318511.689253165061.83249312221-2.43240948913.23162530494-0.0443398059842-0.648289540804-0.4594577020940.9010249463730.3749463101630.1435372733770.264348498568-0.181052198076-0.3665004574111.53217986616-0.203936274538-0.8027859100130.6243116449190.3832275458660.683851563173-9.13292603798-32.379529518654.7506538346
152.49742475369-0.1817304706260.2291233659811.668004480121.583710825187.098070206870.169622947887-1.14586228619-0.3534833085230.973705517866-0.06118506353380.0667657398540.896938645698-0.547181321627-0.08477596110731.54878657254-0.6036308481710.2117196418841.13209001697-0.1294906035820.073609073379-22.0430016574-24.539389677457.798475876
164.81819326558-1.47936913275-1.504654630573.721016469590.898531631013.172266505180.62605242529-0.773474801785-0.5578402908481.37174581251-0.239236511083-0.6298948657860.630814632791-0.153888523955-0.2655783343851.19111686538-0.377651313764-0.4439627127920.404845227390.4412229057790.123879346089-17.0955355506-33.890223939147.0447867238
178.681550955320.1412208360131.326557919585.985427201080.06647725599966.434697955780.505763827858-0.836766811287-0.1743817178280.838067374468-0.4467001690750.5246121221210.0524413628617-0.960171708271-0.06264286577640.537364441071-0.194541274890.08273907836650.500510892766-0.004552727549440.222256516092-29.5883379153-28.701798873141.2349416195
185.901226604742.171463956572.825109174215.092161712442.827287026656.236769379690.1833046420550.469318005732-0.0227038805539-0.2543702244850.0134769295768-0.4471550552020.1807963923780.661756636073-0.14311200220.2326724607360.02855785111880.01255214458580.344285448188-0.02307817616730.217402261114.8447887698-16.292406455318.34770776
192.43243816714-0.1457700174280.7190814940842.915738811120.2513485066784.306574731030.04306223864430.183776485843-0.06510498261610.124387462794-0.00906967657151-0.4391292491680.1400316542790.371826355122-0.02340851778340.1661513903590.0110377787215-0.03566435460630.316815916047-0.03181042156540.23085955337817.2298410702-14.418577658125.3044856347
202.97651576489-1.07502786220.7471343621482.721654528970.08430842902161.741476217120.1447505585730.345857737408-0.1909270226530.0566084782263-0.0407861334832-0.22188814480.319437212330.105401031798-0.1398425444380.2627832666740.0206301062139-0.05096014739320.24158641117-0.03116564452940.1849963409687.31075226545-20.341871708825.0088014853
212.00700312648-1.37631275905-3.419872533094.713837123911.643843159735.545066295230.1319375365940.280651608639-1.10062163868-0.144844946423-0.1217060749130.1276220874560.730442297207-0.0461181324675-0.04481535512290.4255034821770.00320982416519-0.1298950927050.320400735233-0.07600766951860.427761979446.2754435215-28.459957857629.4285686966
225.2682698121-2.41738906927-1.517627284382.887190200813.956195745456.368017680940.197613498705-0.662938623041-0.5403230568670.9391602094060.0274523000081-0.3800413529840.810762862430.305540865135-0.1266805502030.4141177620590.0388390756936-0.1963448374650.3238128560880.0393328782850.41847511415815.6331406855-23.113980173137.738640494
233.195981344730.01026376258470.9552826807972.117776526610.09262238465652.127067460750.0227885454837-0.009960134438740.1392226300280.190295052568-0.048753397146-0.109496149358-0.04459617372280.08400990966410.02742741594290.226486106065-0.0341921509794-0.04799741587620.203226543108-0.01696699780810.1604510314517.3617239202-10.512178006633.417615736
242.83713588828-0.3615597508491.030651556473.475375909291.63564012444.743549861220.08249118958620.2608121626930.03013072669840.141876319903-0.0298930480122-0.189356924954-0.4152930664980.230470601145-0.02536879143720.219515679017-0.0130189772247-0.06958130392370.220476408988-0.006344540238270.18014404412510.58309486-8.3360373407229.0283956905
259.956860322196.59151372309-4.027467626629.06792906797-1.215857128863.87828550628-0.2707995956220.7268042336910.171647466327-0.3757803969890.2629252190320.339456341382-0.069040136245-0.544167313546-0.04447973483360.3246829684820.0309131929998-0.01188110971330.381869379624-0.001501568850510.1280679596112.25139663733-12.078782334315.4151260054
262.19706471852-0.671595431385-0.4557911932082.154026534080.5520128803592.891809697580.1687165869040.733739780977-0.452661067295-0.0761261710265-0.09926887119960.04102247324170.349742635915-0.191544449456-0.08008439743080.2642070056930.0236161801769-0.06189843879350.337778167861-0.07503920755680.1681184653444.02534507901-20.482659529919.6105001007
272.92833297458-1.289555165971.089891727592.28983812218-0.2872482932472.817068187770.209842451780.191001630966-0.4467691144630.00862500783015-0.0132587554306-0.1912822371980.5700099747230.230894355733-0.1905960103220.2651231563890.0611172899524-0.009552108367080.203475014258-0.01905081513980.177644560285-19.4598096026-47.877036285410.9350224546
282.58997904017-0.2064514422220.4249960506552.69013506566-0.8129555359623.460658908390.03064982334290.162139338787-0.236186151038-0.1822302068110.0428240508246-0.05114589817150.415176468361-0.009756789467460.002057516668470.2306988930280.0234253750608-0.03472465890590.167952879223-0.04200691190560.164921822059-25.4517520729-46.56895027626.2376367242
291.50116346575-0.17507347841-1.2232828931.736876277111.198169519173.394202997210.00058067542250.0509908378905-0.134235364128-0.06133618052410.000495544455286-0.1142728024470.09999161859390.183055161455-0.007113657415340.2054222953470.0429308493402-0.01132318900620.2569343799680.003012866635970.139005126106-19.1807799476-37.37943198149.0827775123
306.31393188294-0.559772145188-2.173032104522.007784896424.990188801954.622555601940.01172233523490.2376636769390.18542792859-0.070494623688-0.0314788859711-0.591135212486-0.26168101810.13825617897-0.0007216629887840.2632281184260.007212804682590.01002511957870.3137799897040.0005269555529430.218153016894-14.8375438671-32.22367197212.78761472786
314.19653778567-0.547662342027-0.24894575053.028586693490.005980705694366.79350647816-0.09306404993350.2703076104440.189338722031-0.2515907271920.0670119659518-0.0150389717965-0.02431629772780.3332017458550.0224929467390.2438746390790.0226388372607-0.009320946874990.322269668294-0.01819842505940.134456181604-24.9937071019-36.2281248156-4.92345863548
322.167235903480.4307367011660.8876306525791.2823268970.08734607719842.391054509620.0948993959733-0.032199521697-0.005539426552820.02972642035610.04720267325820.1225442978310.115914703207-0.11947537376-0.1042970348250.1652469430260.0141430455167-0.01602662397720.1917988176310.01246165030810.125560166992-31.9849463994-35.16505872228.88811813535
335.60840742478-1.527217414552.329273274222.56331595186-1.221533928715.759282782660.121576984554-0.0509822737517-0.456413368481-0.04759057736210.1661001606010.372570698920.428739372881-0.128969712899-0.2796011119530.16541502589-0.0221562765406-0.017638471380.1611193306730.0132059318840.115054622976-31.4051393077-41.634335442911.1016627712
345.73721802213.8405784586-0.4565840639178.194418527060.3868057071343.105369173140.164412845802-0.392298717701-0.09342117087350.222716047254-0.05465810966-0.1466413451810.1374520379980.0217148360657-0.06610189815640.2059898369250.0611976718032-0.06684515611220.2696989124380.05125745399330.194780846278-19.7309449286-40.73947327122.2681878882
351.8279494415-0.1520582278711.130195417836.517669114082.823879694673.873892072290.01157813635880.0831951278423-0.01306814041580.3388473950670.0371584911354-0.4303863871990.1642779402930.245533618891-0.1048729721520.1638958551880.0228996049672-0.01663195309250.2427659319930.01407776377750.120772050114-15.6124101997-37.741089766914.2412735985
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 25 )
2X-RAY DIFFRACTION2chain 'A' and (resid 26 through 36 )
3X-RAY DIFFRACTION3chain 'A' and (resid 37 through 58 )
4X-RAY DIFFRACTION4chain 'A' and (resid 59 through 74 )
5X-RAY DIFFRACTION5chain 'A' and (resid 75 through 116 )
6X-RAY DIFFRACTION6chain 'A' and (resid 117 through 151 )
7X-RAY DIFFRACTION7chain 'A' and (resid 152 through 169 )
8X-RAY DIFFRACTION8chain 'B' and (resid 0 through 25 )
9X-RAY DIFFRACTION9chain 'B' and (resid 26 through 36 )
10X-RAY DIFFRACTION10chain 'B' and (resid 37 through 61 )
11X-RAY DIFFRACTION11chain 'B' and (resid 62 through 74 )
12X-RAY DIFFRACTION12chain 'B' and (resid 75 through 104 )
13X-RAY DIFFRACTION13chain 'B' and (resid 105 through 116 )
14X-RAY DIFFRACTION14chain 'B' and (resid 117 through 126 )
15X-RAY DIFFRACTION15chain 'B' and (resid 127 through 137 )
16X-RAY DIFFRACTION16chain 'B' and (resid 138 through 151 )
17X-RAY DIFFRACTION17chain 'B' and (resid 152 through 169 )
18X-RAY DIFFRACTION18chain 'C' and (resid 2 through 14 )
19X-RAY DIFFRACTION19chain 'C' and (resid 15 through 41 )
20X-RAY DIFFRACTION20chain 'C' and (resid 42 through 64 )
21X-RAY DIFFRACTION21chain 'C' and (resid 65 through 74 )
22X-RAY DIFFRACTION22chain 'C' and (resid 75 through 84 )
23X-RAY DIFFRACTION23chain 'C' and (resid 85 through 122 )
24X-RAY DIFFRACTION24chain 'C' and (resid 123 through 135 )
25X-RAY DIFFRACTION25chain 'C' and (resid 136 through 145 )
26X-RAY DIFFRACTION26chain 'C' and (resid 146 through 164 )
27X-RAY DIFFRACTION27chain 'D' and (resid 2 through 14 )
28X-RAY DIFFRACTION28chain 'D' and (resid 15 through 41 )
29X-RAY DIFFRACTION29chain 'D' and (resid 42 through 64 )
30X-RAY DIFFRACTION30chain 'D' and (resid 65 through 74 )
31X-RAY DIFFRACTION31chain 'D' and (resid 75 through 84 )
32X-RAY DIFFRACTION32chain 'D' and (resid 85 through 122 )
33X-RAY DIFFRACTION33chain 'D' and (resid 123 through 135 )
34X-RAY DIFFRACTION34chain 'D' and (resid 136 through 145 )
35X-RAY DIFFRACTION35chain 'D' and (resid 146 through 164 )

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