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- PDB-8wte: Crystal structure of TCR in complex with HLA-A*11:01 bound to KRA... -

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Basic information

Entry
Database: PDB / ID: 8wte
TitleCrystal structure of TCR in complex with HLA-A*11:01 bound to KRAS-G12V peptide (VVGAVGVGK)
Components
  • (T-cell receptor ...) x 2
  • Beta-2-microglobulin
  • KRAS-G12V nonamer peptide
  • MHC class I antigen (Fragment)
KeywordsIMMUNE SYSTEM / T cell receptor / KRAS-G12V / HLA-A*11:01
Function / homology
Function and homology information


: / : / negative regulation of receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC ...: / : / negative regulation of receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / peptide antigen assembly with MHC class II protein complex / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / cellular response to iron(III) ion / MHC class II protein complex / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of erythrocyte differentiation / regulation of iron ion transport / response to molecule of bacterial origin / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / MHC class I protein complex / positive regulation of T cell activation / peptide antigen binding / positive regulation of receptor-mediated endocytosis / negative regulation of neurogenesis / positive regulation of T cell mediated cytotoxicity / cellular response to nicotine / multicellular organismal-level iron ion homeostasis / positive regulation of protein binding / specific granule lumen / phagocytic vesicle membrane / recycling endosome membrane / positive regulation of cellular senescence / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / Interferon gamma signaling / negative regulation of epithelial cell proliferation / MHC class II protein complex binding / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / tertiary granule lumen / DAP12 signaling / T cell differentiation in thymus / negative regulation of neuron projection development / iron ion transport / ER-Phagosome pathway / protein refolding / early endosome membrane / protein homotetramerization / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / Amyloid fiber formation / endoplasmic reticulum lumen / external side of plasma membrane / Golgi membrane / lysosomal membrane / focal adhesion / Neutrophil degranulation / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / endoplasmic reticulum / Golgi apparatus / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol
Similarity search - Function
Beta-2-Microglobulin / : / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold
Similarity search - Domain/homology
Beta-2-microglobulin
Similarity search - Component
Biological speciesMus musculus (house mouse)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.17 Å
AuthorsZhang, M.Y. / Luo, L.J. / Xu, W. / Guan, F.H. / Wang, X.Y. / Zhu, P. / Zhang, J.H. / Zhou, X.Y. / Wang, F. / Ye, S.
Funding support China, 6items
OrganizationGrant numberCountry
Ministry of Science and Technology (MoST, China)2021YFC2300503 China
Ministry of Science and Technology (MoST, China)2021YFC2502300 China
Ministry of Science and Technology (MoST, China)2022YFC2304705 China
Ministry of Science and Technology (MoST, China)2022YFA0912400 China
Ministry of Science and Technology (MoST, China)2020YFA0908500 China
National Natural Science Foundation of China (NSFC)31971127 China
CitationJournal: Commun Biol / Year: 2024
Title: Identification and affinity enhancement of T-cell receptor targeting a KRAS G12V cancer neoantigen.
Authors: Zhang, M. / Xu, W. / Luo, L. / Guan, F. / Wang, X. / Zhu, P. / Zhang, J. / Zhou, X. / Wang, F. / Ye, S.
History
DepositionOct 18, 2023Deposition site: PDBJ / Processing site: PDBC
Revision 1.0May 1, 2024Provider: repository / Type: Initial release
Revision 1.1May 15, 2024Group: 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 / _citation_author.name
Revision 1.2Oct 9, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: T-cell receptor alpha chain
B: T-cell receptor beta chain
H: MHC class I antigen (Fragment)
I: Beta-2-microglobulin
J: KRAS-G12V nonamer peptide
C: T-cell receptor alpha chain
D: T-cell receptor beta chain
E: MHC class I antigen (Fragment)
F: Beta-2-microglobulin
G: KRAS-G12V nonamer peptide


Theoretical massNumber of molelcules
Total (without water)187,61110
Polymers187,61110
Non-polymers00
Water9,098505
1
A: T-cell receptor alpha chain
B: T-cell receptor beta chain
H: MHC class I antigen (Fragment)
I: Beta-2-microglobulin
J: KRAS-G12V nonamer peptide


Theoretical massNumber of molelcules
Total (without water)93,8065
Polymers93,8065
Non-polymers00
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: T-cell receptor alpha chain
D: T-cell receptor beta chain
E: MHC class I antigen (Fragment)
F: Beta-2-microglobulin
G: KRAS-G12V nonamer peptide


Theoretical massNumber of molelcules
Total (without water)93,8065
Polymers93,8065
Non-polymers00
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)45.600, 96.142, 117.789
Angle α, β, γ (deg.)80.826, 82.145, 78.590
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z

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Components

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T-cell receptor ... , 2 types, 4 molecules ACBD

#1: Protein T-cell receptor alpha chain


Mass: 22105.652 Da / Num. of mol.: 2 / Mutation: T159C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Trav7-2, TRAV7D-2, Trav7d-2 / Production host: Escherichia coli (E. coli)
#2: Protein T-cell receptor beta chain


Mass: 27310.738 Da / Num. of mol.: 2 / Mutation: S170C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Trbv2 / Production host: Escherichia coli (E. coli)

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Protein , 2 types, 4 molecules HEIF

#3: Protein MHC class I antigen (Fragment)


Mass: 31855.051 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-A / Production host: Escherichia coli (E. coli)
#4: Protein Beta-2-microglobulin


Mass: 11748.160 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Production host: Escherichia coli (E. coli) / References: UniProt: P61769

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Protein/peptide / Non-polymers , 2 types, 507 molecules JG

#5: Protein/peptide KRAS-G12V nonamer peptide


Mass: 785.951 Da / Num. of mol.: 2 / Mutation: S170C / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 505 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.55 Å3/Da / Density % sol: 51.81 %
Crystal growTemperature: 289.15 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: 20% (w/v) PEG 3350 0.2 M sodium citrate.

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL02U1 / Wavelength: 0.97918 Å
DetectorType: DECTRIS EIGER2 S 9M / Detector: PIXEL / Date: Aug 28, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.17→115.59 Å / Num. obs: 98037 / % possible obs: 96 % / Redundancy: 2.7 % / CC1/2: 0.99 / Rmerge(I) obs: 0.072 / Rpim(I) all: 0.052 / Rrim(I) all: 0.089 / Net I/σ(I): 5.3
Reflection shellResolution: 2.17→2.29 Å / Redundancy: 2.5 % / Rmerge(I) obs: 0.359 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 12909 / CC1/2: 0.857 / Rpim(I) all: 0.26 / Rrim(I) all: 0.446 / % possible all: 86.5

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
HKL-2000data reduction
HKL-2000data scaling
Coot1.17.1_3660model building
PHENIX1.17.1_3660phasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.17→39.01 Å / SU ML: 0.2505 / Cross valid method: FREE R-VALUE / Phase error: 23.7453
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2157 4770 -
Rwork0.1712 93232 -
obs-97700 96 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 52.87 Å2
Refinement stepCycle: LAST / Resolution: 2.17→39.01 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12926 0 0 505 13431
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005313258
X-RAY DIFFRACTIONf_angle_d0.716717958
X-RAY DIFFRACTIONf_chiral_restr0.0471870
X-RAY DIFFRACTIONf_plane_restr0.0042344
X-RAY DIFFRACTIONf_dihedral_angle_d16.79484888
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.17-2.190.31131450.23223121X-RAY DIFFRACTION97.26
2.19-2.220.26221590.22673134X-RAY DIFFRACTION97.4
2.22-2.240.28111320.22042665X-RAY DIFFRACTION83.72
2.25-2.270.27491140.22422170X-RAY DIFFRACTION93.64
2.27-2.30.29081560.21013099X-RAY DIFFRACTION97.78
2.3-2.340.28991660.20643113X-RAY DIFFRACTION97.47
2.34-2.370.27181840.20183171X-RAY DIFFRACTION97.67
2.37-2.40.23491980.20253179X-RAY DIFFRACTION97.83
2.4-2.440.25591830.19193091X-RAY DIFFRACTION97.7
2.44-2.480.23621850.19043128X-RAY DIFFRACTION97.56
2.48-2.520.24691700.19513218X-RAY DIFFRACTION97.69
2.52-2.570.23741710.18493135X-RAY DIFFRACTION98.01
2.57-2.620.22921350.18423151X-RAY DIFFRACTION97.74
2.62-2.670.28111490.19353253X-RAY DIFFRACTION97.59
2.67-2.730.28391480.18883135X-RAY DIFFRACTION97.74
2.73-2.790.24361610.19283169X-RAY DIFFRACTION97.94
2.79-2.860.25111590.19123223X-RAY DIFFRACTION97.97
2.86-2.940.24451500.18833119X-RAY DIFFRACTION97.96
2.94-3.030.24671700.18933219X-RAY DIFFRACTION98.2
3.03-3.130.26671630.19243102X-RAY DIFFRACTION97.67
3.13-3.240.21171720.17933185X-RAY DIFFRACTION97.19
3.24-3.370.23571510.17723164X-RAY DIFFRACTION97.87
3.37-3.520.22031430.17393204X-RAY DIFFRACTION97.72
3.52-3.710.18831420.15663135X-RAY DIFFRACTION97.24
3.71-3.940.18111670.15673156X-RAY DIFFRACTION97.88
3.94-4.240.17371680.14223181X-RAY DIFFRACTION97.78
4.24-4.670.17021590.1323162X-RAY DIFFRACTION97.59
4.67-5.340.18131320.13633178X-RAY DIFFRACTION97.35
5.34-6.720.20121520.17713172X-RAY DIFFRACTION97.59
6.72-39.010.18481860.16143100X-RAY DIFFRACTION96.45
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)
11.29051971271.123611016810.06678961267544.600147373820.8777724915994.203593397320.002681767607870.03626545854970.0207285128999-0.126020749264-0.0644119629627-0.0462599736126-0.3176259043750.1379053047580.007039379905220.2333045371840.0270938789041-0.004333242425250.2083480751990.01273020692570.26372355262.38979790015-22.6313969651-45.0330719181
27.846655297241.16588814992-4.803368938223.75869213155-0.02801616608346.795442541780.0191041414840.1480230921370.105119521311-0.292494274631-0.04028232964220.401125951006-0.257681033857-0.2439684944480.02917212788380.3731516339420.0633552718671-0.03509672264650.243848226930.03141992228730.306832070902-2.62094757282-19.0959008436-51.5325426342
31.32579279384-0.487457356324-0.1598654471183.57468827192.47840100414.56960817033-0.0428284242337-0.1515402336090.1689600576780.2682769006790.03811159600240.320758897881-0.369946812062-0.226834892474-0.02874267830930.3409326132510.01250822404270.05226176906750.2018654237760.0599060804830.257243887193-1.41928227925-20.3100623047-38.2073245603
46.992104240242.6479450109-2.252208991586.78200199123-1.636869429735.714982832770.0520747836715-0.08256097860850.2187328343530.979772167434-0.1122672700370.0650233958836-0.6858772643240.1698679757460.1086363653211.008851735210.01621150315330.08464245985180.433339139513-0.02877397999370.463974015416-3.11251205624-13.4432555769-10.1569454222
56.52868005619-4.7410630314.513039439524.47574076448-4.321370452495.605038825960.635705655542-0.01304729408410.5522354446580.373391793193-0.438071343506-0.7226744265260.1111845002491.24412961226-0.2144126188851.18118928254-0.117127550146-0.02762360472750.616266526732-0.02754623088260.8744695672219.22807827756-14.9950114816-13.0185137495
65.418474260842.518191726210.200029225165.14311617614-1.351712649482.927050990410.2760798572380.1726761475280.461031226320.903733972603-0.1068834359820.7097681722130.1461004800040.0771534114951-0.04440522908430.9982185142970.03857610929420.1324736637470.396641710401-0.04327166978730.686293893304-2.14050420095-11.399023064-15.3141938152
71.979701583980.1184693333590.6220409492931.50745142860.1530792572336.45716068584-0.000190124841923-0.14039540434-0.07743246106160.184918603709-0.06191759969930.01754726251690.223334465913-0.004540597312140.0687627990990.3314423384140.04835152879480.007532436114390.2168165365960.03215081357620.2831247344327.29668621745-41.6339914929-35.4062564464
82.04539035913-0.6595954407371.601063120611.82446072331-0.05262959237087.03155210555-0.02403741328440.0925963358387-0.2477841421580.155105475333-0.0129841567916-0.1578189486620.604555711750.405581942850.04049414995350.3145981333580.01110743314580.02322191272090.2367462985420.02496531020110.3704463307389.27522786552-43.2943434611-40.2585375604
92.7003068874-2.34687800754-1.368235936765.206340050711.473570996362.36617714649-0.171632200399-0.3464277807570.108612264631.095166651930.1326351280970.1968260106560.05727500426260.0312459369116-0.02699843658960.825891474466-0.06196778851430.06005024051390.4618195560440.04022474667770.3231784021470.997878658891-27.4951389934-11.6885194247
105.94203359868-2.065817435160.1052736177173.42386436408-0.5962257733111.040115256240.00285036476807-0.245109216459-0.08821040907790.4130904083780.1377870972630.3334807061240.0653879671719-0.186901043037-0.1073654052440.797433918275-0.06262281336720.09666031249670.5021030314660.01859151756590.383046147461-4.21226654571-30.2925493522-12.7204212969
111.96320953647-0.302190076092-0.451273274411.783083174170.2341990642341.55656502471-0.0909701313889-0.01082666566470.0249780029302-0.06303744932050.08095574275580.031642969695-0.03310034408040.07646238230930.001800235247910.2207739357960.0100370793482-0.03168224056730.237926563128-0.01262328368460.2410358217284.64884071667-45.0367762331-66.9839123707
122.09754842243-0.003374246997010.8869838914132.912991589752.047795124216.32406416406-0.02970361770340.5597259790020.137669761603-0.9004062259840.1445761389620.327606711299-0.4650247295690.0738388142462-0.05641483628760.594407183695-0.0313337359075-0.03756834517360.4727742699120.07330173284570.36582599485110.4775126604-49.8272790087-101.213131612
136.107157595570.43885290392-5.125538623432.87943168395-0.339547402794.36457642712-0.4163556805530.4770155246520.0509247615182-0.3575485961720.06868497727370.362993187556-0.119979970921-0.7557531455290.2773348761710.3847275217450.0409430696033-0.0795187927770.454548410984-0.05857284484780.3446112017522.91129579313-60.9103374108-85.4710820522
147.90246400009-1.9490719537-1.075687051698.131255774451.655556418370.4029057906990.7298970670490.2062747386740.798819850572-1.2193003914-0.181097103513-1.5019319562-0.0860121012661.0943596021-0.5651838017420.5349716137640.02841798019010.1529908045540.594185363372-0.008849536106110.44224538310925.1714570735-61.2021746219-93.4794511893
157.46165436298-4.34420917023-5.377468808313.570707064512.807353566714.27084953595-0.182406663761-0.2546857270860.0253843446127-0.08666358075460.119589179318-0.1699126798460.2441983897110.1955819177560.02568740818360.3740482719730.00187597279882-0.05079869737730.322168717421-0.03000372448330.31971714105512.9986833604-60.7381846524-85.0849396024
166.73435021559-5.99847541756-7.586728864495.447083105816.971110850459.80208639488-0.985912833917-0.586699602443-1.190584751130.8405223918440.2190757102181.054943516751.095969671820.4316545251450.7767654306360.4922108824570.01628749481890.08851758993530.3544488941660.03236883039240.5052760177359.98744780087-69.9359273134-80.475737954
178.21884490871-5.72943186489-0.9234785090584.330964557370.2489238945230.5642136022810.0134033435095-0.954025871409-0.9231429349641.326243284910.173864154378-0.9908733615310.5528812516910.69140325449-0.09361483829080.6646291487550.265849569419-0.1439236596030.5156885264240.09137682527580.57177357371218.2507628882-66.5624953034-76.5924433041
184.2274123802-4.78420063836-5.165813439386.195027810785.596430812276.348555444540.3038835421880.2024492266860.704260087788-0.235639172948-0.0411478159049-0.442610395427-0.1469039367280.378187353949-0.1701819068450.3147981298160.01080552369240.0033717169810.3484224363070.07007236748650.2791517475469.24695852568-56.9786506431-79.6173583908
199.275281398652.67582322244-4.96710817446.596253785-1.806081798312.68375325089-0.4190023883051.12077774184-0.686411318137-0.919532466032-0.0505683997305-0.7852199192871.021163198130.2446945213160.5399090162830.6567172146810.1767980149460.01642115271540.729160320834-0.1133961368080.53954365030822.6895721419-73.231006026-94.9190918268
202.4615933114-3.54405872935-3.913018676925.138238986095.600596533266.25004994791-0.1661655195740.808627252385-1.028046168350.200015502926-0.6163676164940.7295216345030.347828061829-0.8429559773540.7851088060730.410113649039-0.0316635465168-0.02151244847360.345225678764-0.03820649847460.4577763293043.62879935515-70.6373454288-83.3537186048
217.83646840958-1.174786946131.629375512778.36244126712-2.032454090394.439573071910.6256355250381.727602364010.00646624575719-1.04576353928-0.3251110594460.7188239810490.4367772692950.0523634380392-0.0461780721420.587962335032-0.02332262264-0.01003667307660.537263377857-0.1434195436410.33900004594412.1633345291-67.3858369076-94.6823643367
222.08286457251-1.14852218288-2.732599389981.480277706890.4210857203615.0621470930.17544819130.0449029243519-0.844525367117-0.0557258644797-0.3587267007980.182894197239-0.3472641257230.2952962008760.2510563684020.2319717655890.0237967114283-0.05830386397680.277507757265-0.03695885163930.4245337729442.32932608632-42.5553625289-61.4740165874
234.151649901420.1300359430952.197252398244.613890137851.977635690652.86204152595-0.262470082645-0.1354967686490.2923799564130.289545481633-0.05638648219660.1421081693750.2600818480240.1430447478450.2162626747570.4447554144850.012373368608-0.005161448266650.2119382635720.01960747207820.340793401317-11.4592901411-103.03542909-51.087062193
244.58659221990.0824010475313-4.002852703523.937024824861.367398400177.160586839230.180524121487-0.03529646676970.2632263512540.2296985064480.04489879930410.0544806965962-0.199756825561-0.178131295737-0.238754862080.335984745894-0.00931310695965-0.06776945817410.1487169911950.01183076494330.329509176647-12.6067884235-91.1397739998-46.8804003789
255.094770559062.074362967563.521063510942.792343627871.324786551262.75439450363-0.0427694465101-0.08735485739640.2077247139470.402560306378-0.2276235019740.574875066160.0708207441139-0.1523748427030.3049715060250.4420912636790.05015363806850.02249179486080.2253390420450.001830103585880.352742481984-20.5007439094-97.7456803095-45.6121707227
262.003044304422.335397271771.245461212123.984718493573.387354779185.202370619820.0174954571084-0.1628514879880.1459185078680.0364778173933-0.1333859989620.2959616277880.156626497494-0.2933367692380.008103532541580.3533326808460.0521889248327-0.04337295778510.1955846118140.02809595394140.301148448474-11.5179501382-92.9888273485-49.7931157471
273.309669941850.205296397679-0.1647330860264.863503949434.728428525254.66153751232-0.3729589261570.451650583462-0.0119059438393-1.04831009447-0.07740656819230.505550390649-0.960608294815-0.9579224125910.3466256607450.685488065186-0.0497996092901-0.03706645562410.433856776029-0.001032816001290.38039900633-16.0772405038-106.239243067-70.2247146113
283.501757799250.419656070110.1959095242044.62638207482-0.5871965628734.69627723367-0.4395706373240.277439137429-0.172910547543-0.6113797108220.374019639042-0.188975980650.01734786607490.009417699411780.1685263811040.85565119621-0.1695883939730.08663701267430.445253270201-0.04924770432430.502302507607-2.50199241568-105.866537247-82.9081798361
298.71359786085-2.85200351456-3.121132532758.09464214068-1.58444943327.75484388772-0.51688408911-0.450982770012-0.222886930552-0.2688685685020.2474486664750.1004783713890.3451477003940.2962407486790.2636093798670.704849352998-0.08916000669690.01542965514380.379583420420.0109323710540.404768539896-3.13651295121-104.251196202-75.9979518502
306.22492896126-2.257061099471.513823856483.915707556920.8664085976766.80958139307-0.2650754331890.559778964263-0.465016875885-1.115855264880.5583087302560.4997485586790.613060376436-0.798292849097-0.4529645829310.943535009048-0.1320284053950.1737992248620.502583736466-0.1409280157860.8018914371440.211464231628-115.209198331-79.2624327488
315.28891632633-2.135506418-3.074376540683.453368731331.415370897484.785102569480.2429355288280.184543097220.484490602237-0.09709367891490.0358798496594-0.321171408632-0.01376031166180.301923923853-0.2346295824760.251985572933-0.0458152729963-0.06120758755840.258948447602-0.01490647131490.2985145511751.59104778681-77.7753489854-55.5599504156
322.882423862361.72704723153-0.00887077322.270927907911.588420619222.425949087210.006469193029420.0100841492999-0.03791517514270.5108317469240.186440308086-0.9315071336881.001317851440.530788552698-0.3918139733650.4582554310410.0688464744001-0.06555173830760.424672059162-0.006505892266550.3289322981911.54104330276-86.6643543692-47.7118828001
333.84703569120.480887401775-2.258858596031.794776889761.066309584315.015994003710.050177677042-0.2902817052270.1790098161880.2426385912370.153313664151-0.176534359728-0.135613188830.586680781086-0.1925714704930.3590457909730.019373989639-0.04309018105780.268287139860.01497669090740.312763453921.24122449848-78.7296377766-48.0228916815
345.12785986762-0.3650215806670.2752459222036.860600319092.700993586046.74903301221-0.6450494545430.04267835209060.01108132973830.03219983103810.506568277781-0.6726087951430.6967049524511.013755683660.1563807296390.3196230229280.076656914003-0.01135745986030.452512786218-0.01276107582850.39826030233714.8762953686-87.3376588392-66.4477423441
355.70788432265.748791525366.251381495128.040827069024.086493003159.47885666203-0.6157736304360.854612062011-0.397478816764-0.9680003314650.5186232171270.1423641803390.2799229699690.03815101771310.1798934964650.825336468159-0.1550446736810.01548625274980.487210708577-0.02379755724880.480437959753-5.55464350777-100.120968262-89.5334826463
363.723145434382.56193730663.775592049313.19242909010.9407752488796.80899844225-0.1981432386790.0960823600791-0.204088246847-0.3259674196390.2640426636420.02170857364960.183899190872-0.17861698938-0.06193936925710.548053569942-0.0524132170950.04957281833490.3633406587810.004145386352720.339565330898-1.42182305508-93.19090889-78.0617263177
376.748030613490.3962516668445.681953673721.154356664910.870069413768.06986244951-0.6976251193770.6581592970990.810264754168-0.6131368050140.260959866958-0.0485485761433-0.03098018156030.3891656721690.4372308265310.720836943091-0.1565932530240.01028164499870.4811134444890.1643471873110.4423358457895.21051247505-83.9903959988-82.1008257555
381.39438995949-0.161820004418-0.4367591219012.132267822560.7352242073262.656213362650.0604744758379-0.0116328490607-0.03046231869620.246663891541-0.03752923689680.05501604261930.0460815018880.0925694356025-0.02435690346480.411503551501-0.005876744661520.02416845999610.240510010011-0.05374883739780.290881732069-13.9777835143-73.5571645379-26.9823767316
395.68196481348-1.39677424063-2.634975539473.246015691111.797837166885.988532096860.0655318523564-0.06552763289830.1399020396120.1804504106790.03264119457760.1952524754370.836958217867-0.438504792801-0.06596134938850.660340992688-0.0955386198677-0.02410007074010.4307788089140.04947178193340.295520720758-23.2868720392-67.92952316636.05367307093
404.97842230728-4.442571090244.7221036975.7763802116-4.277304187424.60010913589-0.00588833938657-0.3970463895980.1807446645490.1360987609550.07271651079570.257437687487-0.918027747012-0.289481019602-0.07994158234180.6360810779850.004926549197220.1022792793370.435293279183-0.04420350152050.353858136629-18.6433350716-56.736350923-10.0458577703
414.970165986074.860828123352.399258277534.767386078342.36623303021.18431603810.559619444105-0.708277922022-0.7399557599490.781341992789-0.192473779915-0.9012462712861.369687238611.10839704807-0.3654042679540.8179437400090.200535835135-0.06714989441780.785256384066-0.08004419211190.453599039913-3.44180925676-62.92247367177.11951860755
422.048604073770.3935591909431.935343480421.470923033721.244870212244.359663096970.04848533765890.4086492536740.155501058632-0.4716217165430.102833808702-0.254666214314-0.7937768582321.95415323123-0.1042508635950.752291260213-0.1177479222630.1682632005790.724226753212-0.05559923127780.351262870522-10.138721765-56.3722615255-9.83612811776
430.999973507202-0.0357177678121.75878290173.349103308151.379674640494.475290028980.114217489765-0.137741428357-0.04072127268250.0288941853520.00431448767523-0.324113377463-0.2357614115491.48392581493-0.1211625221050.595140827998-0.1678419089240.1458566773340.843474429664-0.007210255946040.313899771858-9.26705448018-58.9217412544-13.1011973687
441.96680631221.645587197834.052254588051.868294982723.247634629648.495923507760.06782189706330.09534753902340.3537225520360.1052112506120.193643215088-0.133120114135-0.009167908071582.01787616934-0.05264351250190.59554029328-0.1813792093930.1165001946890.882944688384-0.1268898302220.391834660309-5.31987578471-56.9649199764-2.55547106568
459.25754133367-1.916339760821.975790874711.53710552392-2.305637052573.5845574320.7063123101440.2400553613530.506153344358-0.796872064397-0.0317668221029-0.01169798219560.6303984981841.58941122836-0.5498374151231.03397781157-0.2805886282920.08685415382660.671016545242-0.02363476371940.430692020124-9.43999001154-49.6965339803-6.58948116442
468.16343647548-0.02634739439650.4845957252026.420505082572.307931265180.8596771398490.640532247116-0.3456241956550.994805466888-0.662804555045-0.9185327913160.667490511359-1.44293290188-0.03638869882310.3514732121691.36878133638-0.116266458868-0.05412413103990.377713217948-0.04714780105660.475310969144-18.1139181567-46.2681637423-15.0160045059
471.98923347984-1.986245316982.926858103623.20226731084-4.406833733446.12708630503-0.0653414426916-0.7387534467080.4731729113-0.091853941790.4924129724020.363182201463-0.9497954021630.340133319508-0.5088117475920.772350238087-0.02474220556710.1156643090670.602279761334-0.06783600208530.47590677286-12.8469435272-52.91098469862.81290633053
487.91970460875-5.02721190438.020584783774.2349072392-5.688129356638.46260276008-0.128276811882-0.5059503138090.681154356372-0.0439744667363-0.353003190987-0.5849113510780.646586622542-0.3464423565850.4276035152370.4614270242620.03773770448980.009577417695380.262109938479-0.08975430125520.372868416698-14.3275938364-75.757197037-33.0301366466
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 53 )
2X-RAY DIFFRACTION2chain 'A' and (resid 54 through 76 )
3X-RAY DIFFRACTION3chain 'A' and (resid 77 through 118 )
4X-RAY DIFFRACTION4chain 'A' and (resid 119 through 147 )
5X-RAY DIFFRACTION5chain 'A' and (resid 148 through 157 )
6X-RAY DIFFRACTION6chain 'A' and (resid 158 through 192 )
7X-RAY DIFFRACTION7chain 'B' and (resid 1 through 48 )
8X-RAY DIFFRACTION8chain 'B' and (resid 49 through 107 )
9X-RAY DIFFRACTION9chain 'B' and (resid 108 through 138 )
10X-RAY DIFFRACTION10chain 'B' and (resid 139 through 239 )
11X-RAY DIFFRACTION11chain 'H' and (resid 1 through 174 )
12X-RAY DIFFRACTION12chain 'H' and (resid 175 through 274 )
13X-RAY DIFFRACTION13chain 'I' and (resid 1 through 11 )
14X-RAY DIFFRACTION14chain 'I' and (resid 12 through 19 )
15X-RAY DIFFRACTION15chain 'I' and (resid 20 through 30 )
16X-RAY DIFFRACTION16chain 'I' and (resid 31 through 46 )
17X-RAY DIFFRACTION17chain 'I' and (resid 47 through 51 )
18X-RAY DIFFRACTION18chain 'I' and (resid 52 through 71 )
19X-RAY DIFFRACTION19chain 'I' and (resid 72 through 77 )
20X-RAY DIFFRACTION20chain 'I' and (resid 78 through 90 )
21X-RAY DIFFRACTION21chain 'I' and (resid 91 through 99 )
22X-RAY DIFFRACTION22chain 'J' and (resid 1 through 9 )
23X-RAY DIFFRACTION23chain 'C' and (resid 2 through 25 )
24X-RAY DIFFRACTION24chain 'C' and (resid 26 through 53 )
25X-RAY DIFFRACTION25chain 'C' and (resid 54 through 76 )
26X-RAY DIFFRACTION26chain 'C' and (resid 77 through 104 )
27X-RAY DIFFRACTION27chain 'C' and (resid 105 through 118 )
28X-RAY DIFFRACTION28chain 'C' and (resid 119 through 147 )
29X-RAY DIFFRACTION29chain 'C' and (resid 148 through 176 )
30X-RAY DIFFRACTION30chain 'C' and (resid 177 through 192 )
31X-RAY DIFFRACTION31chain 'D' and (resid 1 through 35 )
32X-RAY DIFFRACTION32chain 'D' and (resid 36 through 48 )
33X-RAY DIFFRACTION33chain 'D' and (resid 49 through 107 )
34X-RAY DIFFRACTION34chain 'D' and (resid 108 through 122 )
35X-RAY DIFFRACTION35chain 'D' and (resid 123 through 138 )
36X-RAY DIFFRACTION36chain 'D' and (resid 139 through 196 )
37X-RAY DIFFRACTION37chain 'D' and (resid 197 through 239 )
38X-RAY DIFFRACTION38chain 'E' and (resid 1 through 174 )
39X-RAY DIFFRACTION39chain 'E' and (resid 175 through 275 )
40X-RAY DIFFRACTION40chain 'F' and (resid 1 through 11 )
41X-RAY DIFFRACTION41chain 'F' and (resid 12 through 19 )
42X-RAY DIFFRACTION42chain 'F' and (resid 20 through 41 )
43X-RAY DIFFRACTION43chain 'F' and (resid 42 through 61 )
44X-RAY DIFFRACTION44chain 'F' and (resid 62 through 77 )
45X-RAY DIFFRACTION45chain 'F' and (resid 78 through 83 )
46X-RAY DIFFRACTION46chain 'F' and (resid 84 through 90 )
47X-RAY DIFFRACTION47chain 'F' and (resid 91 through 99 )
48X-RAY DIFFRACTION48chain 'G' and (resid 1 through 9 )

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