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- PDB-8wul: Crystal structure of affinity enhanced TCR in complex with HLA-A*... -

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Basic information

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


antigen processing and presentation of peptide antigen via MHC class I / negative regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / transferrin transport / 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 peptide antigen via MHC class I / negative regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / transferrin transport / 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 / lumenal side of endoplasmic reticulum membrane / cellular response to iron(III) ion / MHC class II protein complex / negative regulation of forebrain neuron differentiation / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / regulation of iron ion transport / regulation of erythrocyte differentiation / HFE-transferrin receptor complex / response to molecule of bacterial origin / MHC class I peptide loading complex / T cell mediated cytotoxicity / positive regulation of T cell cytokine production / antigen processing and presentation of endogenous peptide antigen via MHC class I / 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 / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / multicellular organismal-level iron ion homeostasis / specific granule lumen / phagocytic vesicle membrane / recycling endosome membrane / Interferon gamma signaling / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / 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 / positive regulation of cellular senescence / tertiary granule lumen / DAP12 signaling / T cell differentiation in thymus / negative regulation of neuron projection development / ER-Phagosome pathway / protein refolding / early endosome membrane / protein homotetramerization / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / endoplasmic reticulum lumen / Amyloid fiber formation / Golgi membrane / lysosomal membrane / external side of plasma 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
MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. ...MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : / 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
MHC class I antigen / Beta-2-microglobulin
Similarity search - Component
Biological speciesMus musculus (house mouse)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.36 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 20, 2023Deposition site: PDBJ / Processing site: PDBJ
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 16, 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
C: TCR alpha chain
D: TCR beta chain
A: TCR alpha chain
B: TCR beta chain
E: TCR alpha chain
F: TCR beta chain
G: TCR alpha chain
H: TCR beta chain
L: MHC class I antigen
M: Beta-2-microglobulin
N: KRAS-G12V nonamer peptide
I: MHC class I antigen
J: Beta-2-microglobulin
K: KRAS-G12V nonamer peptide
O: MHC class I antigen
P: Beta-2-microglobulin
Q: KRAS-G12V nonamer peptide
R: MHC class I antigen
S: Beta-2-microglobulin
T: KRAS-G12V nonamer peptide


Theoretical massNumber of molelcules
Total (without water)374,75020
Polymers374,75020
Non-polymers00
Water7,260403
1
C: TCR alpha chain
D: TCR beta chain
L: MHC class I antigen
M: Beta-2-microglobulin
N: KRAS-G12V nonamer peptide


Theoretical massNumber of molelcules
Total (without water)93,6875
Polymers93,6875
Non-polymers00
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: TCR alpha chain
B: TCR beta chain
I: MHC class I antigen
J: Beta-2-microglobulin
K: KRAS-G12V nonamer peptide


Theoretical massNumber of molelcules
Total (without water)93,6875
Polymers93,6875
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
E: TCR alpha chain
F: TCR beta chain
O: MHC class I antigen
P: Beta-2-microglobulin
Q: KRAS-G12V nonamer peptide


Theoretical massNumber of molelcules
Total (without water)93,6875
Polymers93,6875
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
G: TCR alpha chain
H: TCR beta chain
R: MHC class I antigen
S: Beta-2-microglobulin
T: KRAS-G12V nonamer peptide


Theoretical massNumber of molelcules
Total (without water)93,6875
Polymers93,6875
Non-polymers00
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)87.752, 96.331, 123.121
Angle α, β, γ (deg.)94.556, 90.630, 93.200
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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Protein , 4 types, 16 molecules CAEGDBFHLIORMJPS

#1: Protein
TCR alpha chain


Mass: 22105.652 Da / Num. of mol.: 4 / Mutation: T159C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli (E. coli)
#2: Protein
TCR beta chain


Mass: 27321.787 Da / Num. of mol.: 4 / Mutation: K51M, E100H, S170C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli (E. coli)
#3: Protein
MHC class I antigen / HLA-A*1101


Mass: 31725.936 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-A / Production host: Escherichia coli (E. coli) / References: UniProt: A0A6M6CC39
#4: Protein
Beta-2-microglobulin


Mass: 11748.160 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M / Production host: Escherichia coli (E. coli) / References: UniProt: P61769

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Protein/peptide / Non-polymers , 2 types, 407 molecules NKQT

#5: Protein/peptide
KRAS-G12V nonamer peptide


Mass: 785.951 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 403 / 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: 2.84 Å3/Da / Density % sol: 56.73 %
Crystal growTemperature: 289.15 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 20% (w/v) PEG 3350, 0.2M ammonium citrate tribasic at pH 7.0

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL18U1 / Wavelength: 1.03845 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Apr 8, 2023
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03845 Å / Relative weight: 1
ReflectionResolution: 2.36→30 Å / Num. obs: 161796 / % possible obs: 98.1 % / Redundancy: 3.4 % / Biso Wilson estimate: 53.8 Å2 / CC1/2: 0.99 / Net I/σ(I): 27.1
Reflection shellResolution: 2.36→2.4 Å / Mean I/σ(I) obs: 1.7 / Num. unique obs: 7989 / CC1/2: 0.796

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
HKL-3000data reduction
HKL-3000data scaling
PHENIXphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.36→29.67 Å / SU ML: 0.3398 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 27.9287
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2348 8036 4.97 %
Rwork0.1904 153621 -
obs-161533 97.87 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 74.44 Å2
Refinement stepCycle: LAST / Resolution: 2.36→29.67 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25613 0 0 403 26016
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.001826285
X-RAY DIFFRACTIONf_angle_d0.492835617
X-RAY DIFFRACTIONf_chiral_restr0.04043699
X-RAY DIFFRACTIONf_plane_restr0.0034653
X-RAY DIFFRACTIONf_dihedral_angle_d14.41569697
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.36-2.380.37642580.31084648X-RAY DIFFRACTION89.07
2.38-2.410.33222570.2875102X-RAY DIFFRACTION97.19
2.41-2.440.32162450.27815122X-RAY DIFFRACTION97.33
2.44-2.470.3282860.27075088X-RAY DIFFRACTION97.36
2.47-2.510.31652600.25865129X-RAY DIFFRACTION97.45
2.51-2.540.26912600.24695114X-RAY DIFFRACTION97.25
2.54-2.580.28752510.24685110X-RAY DIFFRACTION97.47
2.58-2.610.29972570.2445110X-RAY DIFFRACTION97.8
2.61-2.660.28392940.23875094X-RAY DIFFRACTION97.73
2.66-2.70.2772660.23595082X-RAY DIFFRACTION97.79
2.7-2.750.27972610.24065225X-RAY DIFFRACTION98.03
2.75-2.80.28272500.23875096X-RAY DIFFRACTION97.89
2.8-2.850.32742780.24825146X-RAY DIFFRACTION98.03
2.85-2.910.30842990.25325084X-RAY DIFFRACTION98.18
2.91-2.970.29912860.24235123X-RAY DIFFRACTION98.11
2.97-3.040.29212770.2345156X-RAY DIFFRACTION98.17
3.04-3.120.30132810.23525127X-RAY DIFFRACTION98.11
3.12-3.20.30112580.23445175X-RAY DIFFRACTION98.33
3.2-3.290.30842630.22385102X-RAY DIFFRACTION98.08
3.29-3.40.25352680.21595168X-RAY DIFFRACTION98.41
3.4-3.520.23382820.19555198X-RAY DIFFRACTION98.44
3.52-3.660.252560.18925149X-RAY DIFFRACTION98.58
3.66-3.830.23092860.18375156X-RAY DIFFRACTION98.59
3.83-4.030.2172310.17075194X-RAY DIFFRACTION98.56
4.03-4.280.19732750.15545138X-RAY DIFFRACTION98.6
4.28-4.610.17643060.14145170X-RAY DIFFRACTION98.76
4.61-5.070.17743000.13135149X-RAY DIFFRACTION98.8
5.07-5.80.20122670.14855165X-RAY DIFFRACTION98.75
5.8-7.290.21072080.17985237X-RAY DIFFRACTION98.71
7.29-29.950.17872700.16255064X-RAY DIFFRACTION96.7
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)
11.27285428023-1.911056304541.007466696056.09618739557-2.326932188155.20268352915-0.0277146014843-0.177591640275-0.0699837424309-0.1574212202180.0612029576862-0.3749788031240.977718320785-0.0175623575007-0.0413240081070.468039752252-0.0436063125324-0.0258170479010.4375443485870.02455602811010.4108037523316.928845484417.9053411447-49.4544096468
25.90085830501-0.2417670784192.02451230138.327524926491.38790394733.704588909430.1148571916860.206593450613-0.6605140629130.6232432479470.02547578595880.2062107776830.92700994973-0.0396033236634-0.007445506468831.235609999540.06270128913120.09628844736740.540721464568-0.01945137109080.6238621153472.348344033712.0895948424-18.6665661515
33.40281445757-0.432338726464-0.6950764301682.72563861205-0.6139437849335.607196843230.24084621794-0.2681221700730.3957261719170.05542950850950.2705650600640.26811835184-0.345966266755-0.799263685988-0.3713015730860.243366608862-0.02445183985210.02976086625810.5477974067310.06427785946270.41483700462-6.7124491440237.2612706053-47.0102413577
44.63198861115-1.430671666181.554851201923.18381744637-1.778272711266.18987355484-0.217838937607-0.135071107975-0.103889077640.6774031797120.2767083177630.08815394321770.441507557271-0.528018563283-0.07829867833590.697842036024-0.1836177353870.1053675667230.394889843304-0.1021471566250.432814271636-4.8385003391623.8069227062-18.4079772738
53.92753307208-2.820444664832.254498054.23793616289-0.3114017538666.103499772960.0970097520830.323662063136-0.3618539255250.04527034733130.178091397503-0.06658934311680.8768335275520.0817879636471-0.2847416186670.671208656894-0.02548030548990.07594654770930.445659758758-0.0534967271570.4221111556411.0574380951923.8525727299-19.8306897242
64.91591853746-3.604746009153.26796056935.23331189345-1.292798250448.20462903337-0.453714450049-0.365574370140.8153514349680.5390745188940.163771885032-0.209460681874-0.0993304395759-0.3752092332630.2774510130510.613918968817-0.0340486713660.05486934781890.452491372485-0.1520184499360.496582577301-3.4709358401833.7635759409-14.7206614382
75.7348889575-6.259800906956.622119541166.78956915997-7.10372107637.602523289410.380195883769-0.412868312155-0.608741292979-0.659191204630.4955363332831.128783411681.291367671-0.976200806537-0.8442638570750.681923103886-0.118801230045-0.1931455778260.5548965047560.07800152940560.71255766681143.748608225918.283279545-36.1698522421
81.510711941680.81878536933-1.053303909213.557523001072.030277314892.99786633905-0.4819474639760.33453582305-0.0647631649244-0.7010320727760.2645237682040.6322217900540.206225900847-0.7127178177020.1640204469680.755032002871-0.396767483902-0.2671259097420.6069238127350.2132710040160.86638516059547.558775123522.2623957177-45.3036308393
96.31269698924-0.00300357131875-6.379311813229.19403823553-0.2726475428389.289216407830.0339266405853-0.616508351835-0.048360514970.1116255183230.471802725342-0.2479437992420.5038043240380.562321864761-0.5102680501360.33148415731-0.0797351319186-0.1822522526510.3169470066350.0491961474250.48763533974850.800294336830.3373109473-38.6807358609
103.74285089594-1.14184428183.884519027515.985748021-0.2716973149957.948380962240.2342487801090.0627204094095-1.18745625662-1.713366725730.367724931477-0.9388743093290.623043751463-0.0439088956464-0.6651846799550.78349204543-0.1954804890390.03359271838530.4450664210870.01349439781940.697511032654.916964638921.7378832368-45.1006898896
111.53466529681-3.25845051570.8646572086017.60058902154-3.262584868734.02091973353-0.203519388517-0.0606200751737-0.01699509144540.329771314151-0.0109750503986-0.3586979235230.0818262803125-0.12649181764-0.01400698044380.420951960192-0.231813200141-0.02509317554520.359930231970.003679127746970.48708051970747.858712898128.2953339644-39.2353723293
127.454752525441.24552272564-5.487457897968.32185638241-3.163321298549.31308680241-1.11342202909-0.589533466071-0.1519272628861.549119625410.194752951676-0.2764637139191.17095558150.699630245580.6919822738921.23369296229-0.0217174287451-0.004325653605620.471833417531-0.00567136041460.67450762302653.958206983214.3881251292-19.6132091851
130.7352507688270.1806949934231.595708360367.080908015065.6388305987.4323182657-0.449655292859-0.2420281133070.003127939041531.320129219070.9525171694010.4755258505220.056067035194-0.00466590159122-0.3326270726042.293303473710.1624340835320.5451206072451.064202493470.04586421652150.68851840311540.591636187521.98745020612.88515750846
145.482902147012.292908385035.899346268599.49133260037-1.049240745978.74502108888-0.7718495583940.967834935167-0.941449880709-0.4107340158020.778647844045-0.38742419636-0.4669746391831.09309594809-0.0682083431251.261254017460.08721488890160.1530836678580.709004893085-0.1593986785580.90030780867345.597380758613.0652188676-11.520093259
157.31245010489-1.1891046051-4.387478685633.134837181270.5670436471879.78547182734-0.4706600377510.313088119251-0.5574625604120.5568183939030.03077243469483.428324178091.19626864445-0.692762780850.6943027632571.274228647440.04908132052560.3894860437480.874502620157-0.1705104465141.5692719469832.697846344616.7023144114-11.9812347921
165.166406355045.17388697955.574308010395.921159732614.979213972646.282224257720.1882876496981.1156329488-0.997417867897-0.277785374480.442718813491-2.751822788910.2574084687871.7485772545-1.144958823351.402074858910.09487285581630.31168321841.0407650004-0.09973573917331.4891624777857.305846325622.1118141839-12.9545064049
176.75109716148-5.89433942634-3.333762514419.10400316513.187084611341.573843484030.039128107448-0.8451246703910.290052970323-0.5218050077060.4908918449150.143586932249-0.5222451705770.615278714403-0.6864437993741.21422140233-0.05820300565220.1428623461140.6668787973360.04917909575950.70166226941544.517067362518.9629574718-9.89984125583
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659.95855698014-1.423411553687.552122380442.22215668225-0.8322942884077.376786701440.4349160275250.2985341643411.38237791221-1.80611728123-1.334376422040.100052150818-0.657492664876-1.641221776820.5963882207531.73331059520.8066260714720.2557380948520.736771091548-0.1218350225720.60838509685841.958437967970.4229264101-83.2228667272
669.14231695423-1.325088168331.31671282556.42177453746-7.047738547127.73962294884-0.264956390112-0.6618337449531.71138574697-0.660467140941-1.10676503468-0.765458059582-1.193782925730.4988509313221.320531380051.5682795930.04565178959520.1355820673360.495922968024-0.0123863478110.93656786742852.927822745572.9015118958-77.0348350767
678.455945007032.41427308823-5.290671890587.01469556082-0.8239763564383.39198822862-0.2623132918151.762782108390.570647409403-1.274394646930.860079217439-0.9611108045540.0428133635262-0.9768590521980.03741746470281.796487179690.5200815453650.3349144429380.5553083756640.1270898202270.6890337253542.510397456967.074425249-93.1635766996
682.942579066880.4447555015792.159595388331.359173929921.083781558132.36662920415-0.126454413369-0.459310682667-0.639572887203-0.4990961784750.521865425631-0.361803188818-0.743696018371-0.577223231492-0.7035444779990.354914802349-0.08330091647830.1047427676240.356327754517-0.04305220752080.54537598819649.288781067944.4030596692-57.3960529801
692.26956426389-0.508044744888-0.8555534590033.967297905191.382683813613.42512541648-0.07575327039570.0347626042276-0.301877455273-0.110390680463-0.18823286933-0.09118267033810.177083987902-0.3426514895020.259119558680.3839928482850.01975431578980.02788510542110.326632511042-0.02063441405650.3280805881820.807432688832-29.1316046691-31.2650615403
705.58675111954-4.93672181772-1.838667134947.378972085423.479413442063.98030501766-0.413694353544-0.1120347963140.7413476631482.62267288536-0.223852161711-0.8132843180620.219874133914-0.1221887236650.02828781707030.573265041746-0.04843795935270.02378224661890.2833919303150.01699294257760.4447390253659.36179266751-15.503701524-25.425047207
713.5004934421-1.22531947928-1.577720197131.817902197630.8154331694834.19929090764-0.07225077997040.05633781031730.1981849267050.00239428837178-0.0243876239122-0.332364316608-0.3813819541660.1518174481130.02997735580850.396621885213-0.0259922951526-0.03071421965970.208845581530.02260388303740.49164542564811.321079842-17.9376092892-33.2365656995
724.9214965967-2.234314151774.535012615562.25075578031-3.198654900168.53495121331-0.26233876158-0.3473086469040.3091935823060.5281814534150.0825759067552-0.258758845705-0.574149055843-0.05601660300360.2307554499080.854411999003-0.03592813540350.01108934574030.4795317694-0.06553448975970.5076352378786.7947198821-27.99541680893.89697877838
736.46551140746-3.92289355432-6.674700472737.746387601634.191233111037.397167810910.6359904415840.07478428176750.3857724053090.367298335225-0.349341280656-0.694748443973-0.55688994480.255917243321-0.3345178126240.502760508156-0.033994410093-0.07624715735230.4574323204750.04744768551110.4758781730028.63854033093-40.3947226518-13.1660186764
744.080330426053.86139651227-1.275443943586.36221978225-5.013275443925.74532524711-0.378076901501-1.37312700978-0.02200987717611.3313639753-0.2419944037690.466098678035-0.317189824447-0.5050865752380.5915730709150.8589706407740.08145200139910.2052053242590.8681961760210.04221824741430.47238407537-10.6702532904-37.13736834240.477568097349
759.351751703066.98207535021-5.734198199828.73700409825-6.447820107415.745888243880.423586458522-1.160495894230.3209978653660.623053711844-0.1686666979390.165011946614-0.09999392684190.232051097189-0.1687795309340.6389060620630.00957888595412-0.01506005883710.4381471130280.022214046830.265578085619-1.01826647199-38.5530802945-10.8501155226
764.944408139253.71746632085-1.771592278844.39044076182-3.851485086865.36377839528-0.9840966543050.311839513267-0.853969461686-0.9725683007660.268042787409-0.7289586214451.61685462515-0.592694962460.8137178675070.807113957724-0.1105299177430.104977081050.388989382161-0.05587857993130.532793904193-0.714637179619-48.0540986179-15.7019986275
777.689235616084.2102111783-5.696126152776.73172626604-7.660198396319.55233734617-1.280847614131.176992670670.02286186453-0.9549995772040.2808814093592.550691151731.04573057910.6401681038330.9939598895830.742101029667-0.2579948090690.1315503306340.647361310286-0.0547880064490.788850730439-9.08272136185-43.4157573721-17.70255583
789.717920711396.57202627735-5.436135710425.53142996356-3.63368214016.38988257076-0.368401488565-0.6869469593070.252096917446-0.3405573454480.072154114780.2089735577870.3549079259420.08718437465190.3249013835030.5505115620370.03872689671540.01127866173770.3643208157480.02090990102290.3750628716131.61856884315-35.3556541055-17.2371909613
799.266609429082.93795130868-4.051528421964.11267342159-4.19694601424.44132755145-1.456069068590.00842900215381-0.697654939678-0.322384333322.098905270360.201251611995-0.7494667640480.225762498498-0.7028582442350.892626744423-0.1792211191690.05665258188120.877783054720.05371666238090.477717567343-9.324752817-49.58192423221.79257472155
805.551029887427.12263692464-5.772404561659.35213324887-7.653629717028.34036694445-0.3435929006650.0693113504922-0.537741871045-0.253447456117-0.0676299674019-0.8729838978930.852113207666-0.01682909637530.4490780729350.660429156071-0.0168433933615-0.03800444455680.3635316568660.00637502008730.4900762841545.85501765827-49.7244979969-14.5698214635
814.20059863548-2.90486840614-2.422016900434.202046612432.461246854672.094484174990.0578113345131-1.73529826470.621081754031.581715852320.460922634809-0.8014403257110.7454873403270.522802823431-0.1010846238260.899189876050.0057738227570.02256667532690.68079148160.07615936532550.4530807664871.19185340515-45.0075496353-1.31998936686
820.9312132092070.623147713820.2463120041424.72268233153-3.858590116093.98124747023-0.595785616275-0.2731752937140.1417421629170.275437877161-0.0401560277061-0.449439247201-0.09409606711290.2512662228910.6476282359420.444584224744-0.019709319906-0.03963005107120.294667579045-0.04210124587270.4968571544936.26298034968-22.1968660294-37.4127459871
830.606697973148-0.0957584171031-0.3096271589721.846864038020.8874578429551.81790694431-0.0154043216986-0.01432044358980.0792731284920.5601486885070.20595994803-0.09809059075220.0398831356389-0.0518184017551-0.1933723720530.5345170516210.0753489260484-0.01965153025640.367028068383-0.01446912759530.48595923263247.3671919212-18.5739657265-20.8746005602
843.36372537388-0.2705914563361.789148049610.363704390057-1.494964229863.419102747030.0180241159284-0.5082741687670.5126613943140.573590708607-0.0316711218082-0.372614347162-0.5684392478190.2506154952480.08915574653661.825471389240.132492998252-0.05261091843220.752876115553-0.1600049225060.71291010123949.2327689412-21.498820048414.2227966623
858.18666592886-0.479675235693-5.726852800485.082964266890.9197700699416.789875465190.184310218548-0.3964137779310.3141876597430.969527855455-0.0175704462039-0.2811081551670.290654329530.465346082125-0.1003232277661.218788761910.260362674353-0.1432049526110.4817712845650.005412987459620.58165042891651.6189488652-34.0173523148-2.32278167041
864.500229384622.05042438591-2.167639016271.77835410116-2.2646716312.98453138019-0.0199058532436-1.26067155810.5821318315161.434646295510.4912969713310.344379875304-0.396818660348-0.040402924353-0.331458309381.640397981840.3079659259450.1451523179650.7911655452560.04604880715410.56761660505637.91625671-32.0496751255.09145948053
873.94062067073.35903518156-1.817806474588.17659478497-7.098409140527.35137441611-0.757162606808-0.2573619409620.1523238026230.3635928877340.508906761202-0.364680259242.16743023474-0.0106578296860.4531568210421.142176137160.126611190058-0.04273510600790.521658125514-0.06435571991910.53687032464245.3449764618-39.7171194618-6.99055213335
885.44975632659-1.578976028710.8356348025043.13990955591-2.994961632742.91971727953-0.09242939785030.401038675703-0.5422582773980.1927232404340.9606802837631.310497788811.3540964523-0.801897501563-0.4114819739951.32177241018-0.01472652150270.1498877424610.608970199723-0.003056463026380.59541489820635.0407129678-42.4802986479-2.68953488512
894.732269129573.16322953594-5.459339020472.72455014742-2.892289725047.135366827830.7174208204750.07275860309941.54150920180.320490488287-0.1997267710021.40534561246-1.08506392335-0.149994531729-0.6138249454641.064124445620.1339229452970.07708408158060.3954738601040.01659989690280.65667239203944.6794158035-27.0146515249-11.5024711635
907.540720720056.465251167370.6682060323026.145542649430.9528735873720.2969799297240.0973010436666-1.805824025810.3394780929781.98226595177-0.539001041255-0.898269172826-1.067176193761.02819772901-0.01011680428030.9837110629020.107890677771-0.1740813273130.743051731765-0.2357441262850.4942252147555.3818907792-23.664845588-10.3089745305
914.792520379184.75710910187-4.236283894076.68958644285-3.751242769686.430199252680.812011552559-0.7119894280180.9245271205550.640082229485-0.01841829896360.761099574047-0.49514557271-0.278329877223-0.5204679965141.231634727890.09980225411340.0463068450430.604156990473-0.009886475247870.47026799171838.9004598518-33.1118440408-2.5349548772
927.84615668872-0.5846486263040.4759229259973.07921409794-4.003649593655.24846185551-0.414723908962-0.4950896616760.3284557997811.027882345321.314125394950.566462412696-1.01954577507-0.738049202217-0.8390000185871.807462176290.07560856707770.2339564453370.9298067860330.0536931472720.65114356167234.4107558006-43.602885967513.4276346433
934.147158270583.73600986869-0.1385662356816.05648795762-3.371611498093.987691634710.6176567567390.3226534021960.5167761259910.317730588460.1881512596840.379843384276-0.173101947548-0.439834368538-1.021666430341.163070082270.07525359572970.004281119595920.487463274396-0.06673731904220.46494631283543.8067605318-42.66668655870.0100486645493
945.91925852715-0.7188212056912.264541862714.14213948713-2.042984924151.64109544849-0.4666771261690.133163198086-1.318112048371.770092668310.195313906296-0.3006506424561.686953774910.7170855746740.3766658095711.133573946490.263105447481-0.01225622776320.464441593994-0.08642467758210.69160678206354.307072124-44.2628781877-6.9208409203
959.11155441613-1.23449248615-2.386319383294.93434260657-1.292596860925.374626421430.27167759753-0.965373225739-0.1070047175141.131462525070.1435291727980.116904299187-0.1372256261170.717409596803-0.4346150087571.62607195090.236242449034-0.2196713757990.7967612155220.08449794093330.66841934584444.5943538263-38.91579677389.67687678198
965.62018802496-1.51610414764-0.8744015174696.47199434826-0.7380516456647.028740217890.167766502919-0.5324947685931.028695051810.3863687162250.439200984481-0.9069841229380.250989643801-0.294953151051-0.6300420308220.5605043302740.0641119177816-0.07087424510020.359833249751-0.09532557572090.51115710958648.6955732773-16.4679621081-26.8970837988
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'C' and (resid 3 through 118 )
2X-RAY DIFFRACTION2chain 'C' and (resid 119 through 177 )
3X-RAY DIFFRACTION3chain 'D' and (resid 1 through 107 )
4X-RAY DIFFRACTION4chain 'D' and (resid 108 through 138 )
5X-RAY DIFFRACTION5chain 'D' and (resid 139 through 196 )
6X-RAY DIFFRACTION6chain 'D' and (resid 197 through 239 )
7X-RAY DIFFRACTION7chain 'A' and (resid 3 through 14 )
8X-RAY DIFFRACTION8chain 'A' and (resid 15 through 32 )
9X-RAY DIFFRACTION9chain 'A' and (resid 33 through 53 )
10X-RAY DIFFRACTION10chain 'A' and (resid 54 through 76 )
11X-RAY DIFFRACTION11chain 'A' and (resid 77 through 104 )
12X-RAY DIFFRACTION12chain 'A' and (resid 105 through 118 )
13X-RAY DIFFRACTION13chain 'A' and (resid 119 through 131 )
14X-RAY DIFFRACTION14chain 'A' and (resid 132 through 147 )
15X-RAY DIFFRACTION15chain 'A' and (resid 148 through 157 )
16X-RAY DIFFRACTION16chain 'A' and (resid 158 through 168 )
17X-RAY DIFFRACTION17chain 'A' and (resid 169 through 177 )
18X-RAY DIFFRACTION18chain 'B' and (resid 1 through 107 )
19X-RAY DIFFRACTION19chain 'B' and (resid 108 through 122 )
20X-RAY DIFFRACTION20chain 'B' and (resid 123 through 237 )
21X-RAY DIFFRACTION21chain 'E' and (resid 2 through 25 )
22X-RAY DIFFRACTION22chain 'E' and (resid 26 through 53 )
23X-RAY DIFFRACTION23chain 'E' and (resid 54 through 76 )
24X-RAY DIFFRACTION24chain 'E' and (resid 77 through 104 )
25X-RAY DIFFRACTION25chain 'E' and (resid 105 through 118 )
26X-RAY DIFFRACTION26chain 'E' and (resid 119 through 131 )
27X-RAY DIFFRACTION27chain 'E' and (resid 132 through 147 )
28X-RAY DIFFRACTION28chain 'E' and (resid 148 through 157 )
29X-RAY DIFFRACTION29chain 'E' and (resid 158 through 167 )
30X-RAY DIFFRACTION30chain 'E' and (resid 168 through 177 )
31X-RAY DIFFRACTION31chain 'F' and (resid 1 through 138 )
32X-RAY DIFFRACTION32chain 'F' and (resid 139 through 239 )
33X-RAY DIFFRACTION33chain 'G' and (resid 1 through 91 )
34X-RAY DIFFRACTION34chain 'G' and (resid 92 through 131 )
35X-RAY DIFFRACTION35chain 'G' and (resid 132 through 161 )
36X-RAY DIFFRACTION36chain 'G' and (resid 162 through 177 )
37X-RAY DIFFRACTION37chain 'H' and (resid 1 through 107 )
38X-RAY DIFFRACTION38chain 'H' and (resid 108 through 138 )
39X-RAY DIFFRACTION39chain 'H' and (resid 139 through 209 )
40X-RAY DIFFRACTION40chain 'H' and (resid 210 through 238 )
41X-RAY DIFFRACTION41chain 'L' and (resid 1 through 174 )
42X-RAY DIFFRACTION42chain 'L' and (resid 175 through 197 )
43X-RAY DIFFRACTION43chain 'L' and (resid 198 through 274 )
44X-RAY DIFFRACTION44chain 'M' and (resid 1 through 11 )
45X-RAY DIFFRACTION45chain 'M' and (resid 12 through 19 )
46X-RAY DIFFRACTION46chain 'M' and (resid 20 through 30 )
47X-RAY DIFFRACTION47chain 'M' and (resid 31 through 46 )
48X-RAY DIFFRACTION48chain 'M' and (resid 47 through 51 )
49X-RAY DIFFRACTION49chain 'M' and (resid 52 through 71 )
50X-RAY DIFFRACTION50chain 'M' and (resid 72 through 77 )
51X-RAY DIFFRACTION51chain 'M' and (resid 78 through 90 )
52X-RAY DIFFRACTION52chain 'M' and (resid 91 through 99 )
53X-RAY DIFFRACTION53chain 'N' and (resid 1 through 9 )
54X-RAY DIFFRACTION54chain 'I' and (resid 1 through 137 )
55X-RAY DIFFRACTION55chain 'I' and (resid 138 through 188 )
56X-RAY DIFFRACTION56chain 'I' and (resid 189 through 274 )
57X-RAY DIFFRACTION57chain 'J' and (resid 1 through 11 )
58X-RAY DIFFRACTION58chain 'J' and (resid 12 through 19 )
59X-RAY DIFFRACTION59chain 'J' and (resid 20 through 30 )
60X-RAY DIFFRACTION60chain 'J' and (resid 31 through 41 )
61X-RAY DIFFRACTION61chain 'J' and (resid 42 through 46 )
62X-RAY DIFFRACTION62chain 'J' and (resid 47 through 51 )
63X-RAY DIFFRACTION63chain 'J' and (resid 52 through 71 )
64X-RAY DIFFRACTION64chain 'J' and (resid 72 through 77 )
65X-RAY DIFFRACTION65chain 'J' and (resid 78 through 83 )
66X-RAY DIFFRACTION66chain 'J' and (resid 84 through 90 )
67X-RAY DIFFRACTION67chain 'J' and (resid 91 through 99 )
68X-RAY DIFFRACTION68chain 'K' and (resid 1 through 9 )
69X-RAY DIFFRACTION69chain 'O' and (resid 1 through 103 )
70X-RAY DIFFRACTION70chain 'O' and (resid 104 through 118 )
71X-RAY DIFFRACTION71chain 'O' and (resid 119 through 174 )
72X-RAY DIFFRACTION72chain 'O' and (resid 175 through 274 )
73X-RAY DIFFRACTION73chain 'P' and (resid 1 through 11 )
74X-RAY DIFFRACTION74chain 'P' and (resid 12 through 19 )
75X-RAY DIFFRACTION75chain 'P' and (resid 20 through 30 )
76X-RAY DIFFRACTION76chain 'P' and (resid 31 through 46 )
77X-RAY DIFFRACTION77chain 'P' and (resid 47 through 51 )
78X-RAY DIFFRACTION78chain 'P' and (resid 52 through 71 )
79X-RAY DIFFRACTION79chain 'P' and (resid 72 through 77 )
80X-RAY DIFFRACTION80chain 'P' and (resid 78 through 90 )
81X-RAY DIFFRACTION81chain 'P' and (resid 91 through 99 )
82X-RAY DIFFRACTION82chain 'Q' and (resid 1 through 9 )
83X-RAY DIFFRACTION83chain 'R' and (resid 1 through 174 )
84X-RAY DIFFRACTION84chain 'R' and (resid 175 through 274 )
85X-RAY DIFFRACTION85chain 'S' and (resid 1 through 11 )
86X-RAY DIFFRACTION86chain 'S' and (resid 12 through 30 )
87X-RAY DIFFRACTION87chain 'S' and (resid 31 through 41 )
88X-RAY DIFFRACTION88chain 'S' and (resid 42 through 51 )
89X-RAY DIFFRACTION89chain 'S' and (resid 52 through 56 )
90X-RAY DIFFRACTION90chain 'S' and (resid 57 through 61 )
91X-RAY DIFFRACTION91chain 'S' and (resid 62 through 71 )
92X-RAY DIFFRACTION92chain 'S' and (resid 72 through 77 )
93X-RAY DIFFRACTION93chain 'S' and (resid 78 through 83 )
94X-RAY DIFFRACTION94chain 'S' and (resid 84 through 90 )
95X-RAY DIFFRACTION95chain 'S' and (resid 91 through 99 )
96X-RAY DIFFRACTION96chain 'T' and (resid 1 through 9 )

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  • Version 3 of the EMDB header file is now the official format.
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