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- PDB-8v4z: Crystal structure of a HLA-B*35:01-NP7 with D1 TCR -

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Basic information

Entry
Database: PDB / ID: 8v4z
TitleCrystal structure of a HLA-B*35:01-NP7 with D1 TCR
Components
  • Beta-2-microglobulin
  • D1 TCR alpha chain
  • D1 TCR beta chain
  • LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET
  • MHC class I antigen
KeywordsIMMUNE SYSTEM / HLA B*3501 / NP418 epitope / T cell immunity / glycoprotein / host-virus interaction / immune response
Function / homology
Function and homology information


: / : / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / negative regulation of receptor binding / DAP12 interactions / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC ...: / : / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / negative regulation of receptor binding / 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 / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / 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 / MHC class I peptide loading complex / response to molecule of bacterial origin / 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 / MHC class I protein complex / positive regulation of immune response / peptide antigen binding / negative regulation of neurogenesis / positive regulation of T cell mediated cytotoxicity / positive regulation of receptor-mediated endocytosis / multicellular organismal-level iron ion homeostasis / positive regulation of T cell activation / cellular response to nicotine / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / positive regulation of cellular senescence / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / negative regulation of epithelial cell proliferation / Interferon gamma signaling / MHC class II protein complex binding / positive regulation of protein binding / Modulation by Mtb of host immune system / late endosome membrane / sensory perception of smell / tertiary granule lumen / DAP12 signaling / negative regulation of neuron projection development / iron ion transport / T cell differentiation in thymus / 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 / Golgi membrane / external side of plasma 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
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
PHOSPHATE ION / MHC class I antigen / Beta-2-microglobulin
Similarity search - Component
Biological speciesHomo sapiens (human)
Influenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.40000208775 Å
AuthorsLittler, D.R. / Rossjohn, J.
Funding support Australia, 1items
OrganizationGrant numberCountry
Australian Research Council (ARC) Australia
CitationJournal: Sci Immunol / Year: 2025
Title: Molecular determinants of cross-strain influenza A virus recognition by alpha beta T cell receptors.
Authors: Quinones-Parra, S.M. / Gras, S. / Nguyen, T.H.O. / Farenc, C. / Szeto, C. / Rowntree, L.C. / Chaurasia, P. / Sant, S. / Boon, A.C.M. / Jayasinghe, D. / Rimmelzwaan, G.F. / Petersen, J. / ...Authors: Quinones-Parra, S.M. / Gras, S. / Nguyen, T.H.O. / Farenc, C. / Szeto, C. / Rowntree, L.C. / Chaurasia, P. / Sant, S. / Boon, A.C.M. / Jayasinghe, D. / Rimmelzwaan, G.F. / Petersen, J. / Doherty, P.C. / Uldrich, A.P. / Littler, D.R. / Rossjohn, J. / Kedzierska, K.
History
DepositionNov 29, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 18, 2024Provider: repository / Type: Initial release
Revision 1.1Jan 1, 2025Group: Derived calculations / Category: pdbx_struct_assembly / pdbx_struct_assembly_gen
Revision 1.2Feb 26, 2025Group: 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: MHC class I antigen
B: Beta-2-microglobulin
C: LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET
D: D1 TCR alpha chain
E: D1 TCR beta chain
F: MHC class I antigen
G: Beta-2-microglobulin
H: LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET
I: D1 TCR alpha chain
J: D1 TCR beta chain
K: MHC class I antigen
L: Beta-2-microglobulin
M: LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET
N: D1 TCR alpha chain
O: D1 TCR beta chain
P: MHC class I antigen
Q: Beta-2-microglobulin
R: LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET
S: D1 TCR alpha chain
T: D1 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)375,96424
Polymers375,58420
Non-polymers3804
Water13,872770
1
A: MHC class I antigen
B: Beta-2-microglobulin
C: LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET
D: D1 TCR alpha chain
E: D1 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,9916
Polymers93,8965
Non-polymers951
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
F: MHC class I antigen
G: Beta-2-microglobulin
H: LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET
I: D1 TCR alpha chain
J: D1 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,9916
Polymers93,8965
Non-polymers951
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
K: MHC class I antigen
L: Beta-2-microglobulin
M: LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET
N: D1 TCR alpha chain
O: D1 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,9916
Polymers93,8965
Non-polymers951
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
P: MHC class I antigen
Q: Beta-2-microglobulin
R: LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET
S: D1 TCR alpha chain
T: D1 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)93,9916
Polymers93,8965
Non-polymers951
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)78.988, 190.209, 250.430
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,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
12
22
32
42
13
23
33
43
14
24
34
44
15
25
35
45

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
111GLNGLNGLNGLN(chain I and (resseq 2:6 or resseq 8:22 or resseq...II2 - 61 - 5
121PROPROASNASN(chain I and (resseq 2:6 or resseq 8:22 or resseq...II8 - 226 - 20
131THRTHRGLYGLY(chain I and (resseq 2:6 or resseq 8:22 or resseq...II24 - 2922 - 27
141PHEPHELEULEU(chain I and (resseq 2:6 or resseq 8:22 or resseq...II36 - 5828 - 50
151ASPASPTHRTHR(chain I and (resseq 2:6 or resseq 8:22 or resseq...II63 - 6851 - 56
161GLYGLYPHEPHE(chain I and (resseq 2:6 or resseq 8:22 or resseq...II74 - 10357 - 86
171ALAALAPHEPHE(chain I and (resseq 2:6 or resseq 8:22 or resseq...II105 - 21288 - 195
181PROPROPROPRO(chain I and (resseq 2:6 or resseq 8:22 or resseq...II214197
291GLNGLNGLNGLN(chain D and (resseq 2:6 or resseq 8:22 or resseq...DD2 - 61 - 5
2101PROPROASNASN(chain D and (resseq 2:6 or resseq 8:22 or resseq...DD8 - 226 - 20
2111THRTHRGLYGLY(chain D and (resseq 2:6 or resseq 8:22 or resseq...DD24 - 2922 - 27
2121PHEPHELEULEU(chain D and (resseq 2:6 or resseq 8:22 or resseq...DD36 - 5828 - 50
2131ASPASPTHRTHR(chain D and (resseq 2:6 or resseq 8:22 or resseq...DD63 - 6851 - 56
2141GLYGLYPHEPHE(chain D and (resseq 2:6 or resseq 8:22 or resseq...DD74 - 10357 - 86
2151ALAALAPHEPHE(chain D and (resseq 2:6 or resseq 8:22 or resseq...DD105 - 21288 - 195
2161PROPROPROPRO(chain D and (resseq 2:6 or resseq 8:22 or resseq...DD214197
3171GLNGLNGLNGLN(chain N and (resseq 2:6 or resseq 8:22 or resseq...NN2 - 61 - 5
3181PROPROASNASN(chain N and (resseq 2:6 or resseq 8:22 or resseq...NN8 - 226 - 20
3191THRTHRGLYGLY(chain N and (resseq 2:6 or resseq 8:22 or resseq...NN24 - 2922 - 27
3201PHEPHELEULEU(chain N and (resseq 2:6 or resseq 8:22 or resseq...NN36 - 5828 - 50
3211ASPASPTHRTHR(chain N and (resseq 2:6 or resseq 8:22 or resseq...NN63 - 6851 - 56
3221GLYGLYPHEPHE(chain N and (resseq 2:6 or resseq 8:22 or resseq...NN74 - 10357 - 86
3231ALAALAPHEPHE(chain N and (resseq 2:6 or resseq 8:22 or resseq...NN105 - 21288 - 195
3241PROPROPROPRO(chain N and (resseq 2:6 or resseq 8:22 or resseq...NN214197
4251GLNGLNGLNGLN(chain S and (resseq 2:6 or resseq 8:22 or resseq...SS2 - 61 - 5
4261PROPROASNASN(chain S and (resseq 2:6 or resseq 8:22 or resseq...SS8 - 226 - 20
4271THRTHRGLYGLY(chain S and (resseq 2:6 or resseq 8:22 or resseq...SS24 - 2922 - 27
4281PHEPHELEULEU(chain S and (resseq 2:6 or resseq 8:22 or resseq...SS36 - 5828 - 50
4291ASPASPTHRTHR(chain S and (resseq 2:6 or resseq 8:22 or resseq...SS63 - 6851 - 56
4301GLYGLYPHEPHE(chain S and (resseq 2:6 or resseq 8:22 or resseq...SS74 - 10357 - 86
4311ALAALAPHEPHE(chain S and (resseq 2:6 or resseq 8:22 or resseq...SS105 - 21288 - 195
4321PROPROPROPRO(chain S and (resseq 2:6 or resseq 8:22 or resseq...SS214197
1332SERSERTHRTHR(chain A and (resseq 2:6 or (resid 7 and (name...AA2 - 102 - 10
1342SERSERTRPTRP(chain A and (resseq 2:6 or (resid 7 and (name...AA13 - 6013 - 60
1352ARGARGGLNGLN(chain A and (resseq 2:6 or (resid 7 and (name...AA62 - 6562 - 65
1362PHEPHETYRTYR(chain A and (resseq 2:6 or (resid 7 and (name...AA67 - 7467 - 74
1372GLUGLUARGARG(chain A and (resseq 2:6 or (resid 7 and (name...AA76 - 9776 - 97
1382TYRTYRGLNGLN(chain A and (resseq 2:6 or (resid 7 and (name...AA99 - 14499 - 144
1392LYSLYSTHRTHR(chain A and (resseq 2:6 or (resid 7 and (name...AA146 - 190146 - 190
1402PROPROGLNGLN(chain A and (resseq 2:6 or (resid 7 and (name...AA193 - 218193 - 218
1412ASPASPGLNGLN(chain A and (resseq 2:6 or (resid 7 and (name...AA220 - 255220 - 255
1422TYRTYRLEULEU(chain A and (resseq 2:6 or (resid 7 and (name...AA257 - 272257 - 272
2432SERSERTHRTHR(chain F and (resseq 2:6 or (resid 7 and (name...FF2 - 102 - 10
2442SERSERTRPTRP(chain F and (resseq 2:6 or (resid 7 and (name...FF13 - 6013 - 60
2452ARGARGGLNGLN(chain F and (resseq 2:6 or (resid 7 and (name...FF62 - 6562 - 65
2462PHEPHETYRTYR(chain F and (resseq 2:6 or (resid 7 and (name...FF67 - 7467 - 74
2472GLUGLUARGARG(chain F and (resseq 2:6 or (resid 7 and (name...FF76 - 9776 - 97
2482TYRTYRGLNGLN(chain F and (resseq 2:6 or (resid 7 and (name...FF99 - 14499 - 144
2492LYSLYSTHRTHR(chain F and (resseq 2:6 or (resid 7 and (name...FF146 - 190146 - 190
2502PROPROGLNGLN(chain F and (resseq 2:6 or (resid 7 and (name...FF193 - 218193 - 218
2512ASPASPGLNGLN(chain F and (resseq 2:6 or (resid 7 and (name...FF220 - 255220 - 255
2522TYRTYRLEULEU(chain F and (resseq 2:6 or (resid 7 and (name...FF257 - 272257 - 272
3532SERSERTHRTHR(chain K and (resseq 2:6 or (resid 7 and (name...KK2 - 102 - 10
3542SERSERTRPTRP(chain K and (resseq 2:6 or (resid 7 and (name...KK13 - 6013 - 60
3552ARGARGGLNGLN(chain K and (resseq 2:6 or (resid 7 and (name...KK62 - 6562 - 65
3562PHEPHETYRTYR(chain K and (resseq 2:6 or (resid 7 and (name...KK67 - 7467 - 74
3572GLUGLUARGARG(chain K and (resseq 2:6 or (resid 7 and (name...KK76 - 9776 - 97
3582TYRTYRGLNGLN(chain K and (resseq 2:6 or (resid 7 and (name...KK99 - 14499 - 144
3592LYSLYSTHRTHR(chain K and (resseq 2:6 or (resid 7 and (name...KK146 - 190146 - 190
3602PROPROGLNGLN(chain K and (resseq 2:6 or (resid 7 and (name...KK193 - 218193 - 218
3612ASPASPGLNGLN(chain K and (resseq 2:6 or (resid 7 and (name...KK220 - 255220 - 255
3622TYRTYRLEULEU(chain K and (resseq 2:6 or (resid 7 and (name...KK257 - 272257 - 272
4632SERSERTHRTHR(chain P and (resseq 2:6 or (resid 7 and (name...PP2 - 102 - 10
4642SERSERTRPTRP(chain P and (resseq 2:6 or (resid 7 and (name...PP13 - 6013 - 60
4652ARGARGGLNGLN(chain P and (resseq 2:6 or (resid 7 and (name...PP62 - 6562 - 65
4662PHEPHETYRTYR(chain P and (resseq 2:6 or (resid 7 and (name...PP67 - 7467 - 74
4672GLUGLUARGARG(chain P and (resseq 2:6 or (resid 7 and (name...PP76 - 9776 - 97
4682TYRTYRGLNGLN(chain P and (resseq 2:6 or (resid 7 and (name...PP99 - 14499 - 144
4692LYSLYSTHRTHR(chain P and (resseq 2:6 or (resid 7 and (name...PP146 - 190146 - 190
4702PROPROGLNGLN(chain P and (resseq 2:6 or (resid 7 and (name...PP193 - 218193 - 218
4712ASPASPGLNGLN(chain P and (resseq 2:6 or (resid 7 and (name...PP220 - 255220 - 255
4722TYRTYRLEULEU(chain P and (resseq 2:6 or (resid 7 and (name...PP257 - 272257 - 272
1733ILEILEGLNGLN(chain B and (resseq 1:2 or resseq 4:15 or resseq...BB1 - 22 - 3
1743THRTHRPROPRO(chain B and (resseq 1:2 or resseq 4:15 or resseq...BB4 - 145 - 15
1753ASNASNTHRTHR(chain B and (resseq 1:2 or resseq 4:15 or resseq...BB17 - 7318 - 74
1763ASPASPASPASP(chain B and (resseq 1:2 or resseq 4:15 or resseq...BB76 - 9677 - 97
1773ASPASPMETMET(chain B and (resseq 1:2 or resseq 4:15 or resseq...BB98 - 9999 - 100
2783ILEILEGLNGLN(chain G and (resseq 1:2 or resseq 4:15 or resseq...GG1 - 22 - 3
2793THRTHRPROPRO(chain G and (resseq 1:2 or resseq 4:15 or resseq...GG4 - 145 - 15
2803ASNASNTHRTHR(chain G and (resseq 1:2 or resseq 4:15 or resseq...GG17 - 7318 - 74
2813ASPASPASPASP(chain G and (resseq 1:2 or resseq 4:15 or resseq...GG76 - 9677 - 97
2823ASPASPMETMET(chain G and (resseq 1:2 or resseq 4:15 or resseq...GG98 - 9999 - 100
3833ILEILEGLNGLN(chain L and (resseq 1:2 or resseq 4:15 or resseq...LL1 - 22 - 3
3843THRTHRPROPRO(chain L and (resseq 1:2 or resseq 4:15 or resseq...LL4 - 145 - 15
3853ASNASNTHRTHR(chain L and (resseq 1:2 or resseq 4:15 or resseq...LL17 - 7318 - 74
3863ASPASPASPASP(chain L and (resseq 1:2 or resseq 4:15 or resseq...LL76 - 9677 - 97
3873ASPASPMETMET(chain L and (resseq 1:2 or resseq 4:15 or resseq...LL98 - 9999 - 100
4883ILEILEGLNGLN(chain Q and (resseq 1:2 or resseq 4:15 or resseq...QQ1 - 22 - 3
4893THRTHRPROPRO(chain Q and (resseq 1:2 or resseq 4:15 or resseq...QQ4 - 145 - 15
4903ASNASNTHRTHR(chain Q and (resseq 1:2 or resseq 4:15 or resseq...QQ17 - 7318 - 74
4913ASPASPASPASP(chain Q and (resseq 1:2 or resseq 4:15 or resseq...QQ76 - 9677 - 97
4923ASPASPMETMET(chain Q and (resseq 1:2 or resseq 4:15 or resseq...QQ98 - 9999 - 100
1934GLYGLYHISHIS(chain J and (resseq 3:9 or (resid 10 and (name...JJ3 - 291 - 27
1944VALVALPROPRO(chain J and (resseq 3:9 or (resid 10 and (name...JJ37 - 5028 - 41
1954PHEPHEASNASN(chain J and (resseq 3:9 or (resid 10 and (name...JJ52 - 5843 - 49
1964GLUGLUPROPRO(chain J and (resseq 3:9 or (resid 10 and (name...JJ63 - 8150 - 68
1974GLUGLULEULEU(chain J and (resseq 3:9 or (resid 10 and (name...JJ83 - 10369 - 89
1984ALAALAVALVAL(chain J and (resseq 3:9 or (resid 10 and (name...JJ105 - 18291 - 168
1994THRTHRASPASP(chain J and (resseq 3:9 or (resid 10 and (name...JJ184 - 256170 - 242
21004GLYGLYHISHIS(chain E and (resseq 3:9 or (resid 10 and (name...EE3 - 291 - 27
21014VALVALPROPRO(chain E and (resseq 3:9 or (resid 10 and (name...EE37 - 5028 - 41
21024PHEPHEASNASN(chain E and (resseq 3:9 or (resid 10 and (name...EE52 - 5843 - 49
21034GLUGLUPROPRO(chain E and (resseq 3:9 or (resid 10 and (name...EE63 - 8150 - 68
21044GLUGLULEULEU(chain E and (resseq 3:9 or (resid 10 and (name...EE83 - 10369 - 89
21054ALAALAVALVAL(chain E and (resseq 3:9 or (resid 10 and (name...EE105 - 18291 - 168
21064THRTHRASPASP(chain E and (resseq 3:9 or (resid 10 and (name...EE184 - 256170 - 242
31074GLYGLYHISHIS(chain O and (resseq 3:9 or (resid 10 and (name...OO3 - 291 - 27
31084VALVALPROPRO(chain O and (resseq 3:9 or (resid 10 and (name...OO37 - 5028 - 41
31094PHEPHEASNASN(chain O and (resseq 3:9 or (resid 10 and (name...OO52 - 5843 - 49
31104GLUGLUPROPRO(chain O and (resseq 3:9 or (resid 10 and (name...OO63 - 8150 - 68
31114GLUGLULEULEU(chain O and (resseq 3:9 or (resid 10 and (name...OO83 - 10369 - 89
31124ALAALAVALVAL(chain O and (resseq 3:9 or (resid 10 and (name...OO105 - 18291 - 168
31134THRTHRASPASP(chain O and (resseq 3:9 or (resid 10 and (name...OO184 - 256170 - 242
41144GLYGLYHISHIS(chain T and (resseq 3:9 or (resid 10 and (name...TT3 - 291 - 27
41154VALVALPROPRO(chain T and (resseq 3:9 or (resid 10 and (name...TT37 - 5028 - 41
41164PHEPHEASNASN(chain T and (resseq 3:9 or (resid 10 and (name...TT52 - 5843 - 49
41174GLUGLUPROPRO(chain T and (resseq 3:9 or (resid 10 and (name...TT63 - 8150 - 68
41184GLUGLULEULEU(chain T and (resseq 3:9 or (resid 10 and (name...TT83 - 10369 - 89
41194ALAALAVALVAL(chain T and (resseq 3:9 or (resid 10 and (name...TT105 - 18291 - 168
41204THRTHRASPASP(chain T and (resseq 3:9 or (resid 10 and (name...TT184 - 256170 - 242
11215LEULEUMETMETchain CCC1 - 91 - 9
21225LEULEUMETMETchain HHH1 - 91 - 9
31235LEULEUMETMETchain MMM1 - 91 - 9
41245LEULEUMETMETchain RRR1 - 91 - 9

NCS ensembles :
ID
1
2
3
4
5

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Components

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Protein , 4 types, 16 molecules AFKPBGLQDINSEJOT

#1: Protein
MHC class I antigen


Mass: 31940.246 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Strain: B*35:01 / Gene: HLA-B / Production host: Escherichia coli BL21 (bacteria) / References: UniProt: F4NBT2
#2: Protein
Beta-2-microglobulin


Mass: 11879.356 Da / Num. of mol.: 4 / Mutation: M1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P61769
#4: Protein
D1 TCR alpha chain


Mass: 21807.949 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRAV1*01 / Production host: Escherichia coli BL21(DE3) (bacteria)
#5: Protein
D1 TCR beta chain


Mass: 27202.172 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TRBV7-8*01 / Production host: Escherichia coli BL21(DE3) (bacteria)

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Protein/peptide , 1 types, 4 molecules CHMR

#3: Protein/peptide
LEU-PRO-PHE-GLU-LYS-SER-THR-ILE-MET


Mass: 1066.291 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Influenza A virus

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Non-polymers , 2 types, 774 molecules

#6: Chemical
ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 4 / Source method: isolated from a natural source / Formula: PO4
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 770 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN
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: 2.48 Å3/Da / Density % sol: 50.31 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: PEG

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Jan 1, 2018
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2.4→50 Å / Num. obs: 147969 / % possible obs: 100 % / Redundancy: 2 % / Biso Wilson estimate: 36.3548140718 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.044 / Net I/σ(I): 12.6
Reflection shellResolution: 2.4→2.49 Å / Rmerge(I) obs: 0.3912 / Num. unique obs: 14575 / CC1/2: 0.784

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Processing

Software
NameVersionClassification
PHENIX1.10.1_2155refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.40000208775→49.0643676691 Å / SU ML: 0.321790927904 / Cross valid method: FREE R-VALUE / σ(F): 1.96715742794 / Phase error: 27.3036807468
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.252287726965 7336 4.96074546426 %0.05
Rwork0.218166072864 140545 --
obs0.219887878441 147881 99.9101436351 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 68.2822005343 Å2
Refinement stepCycle: LAST / Resolution: 2.40000208775→49.0643676691 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms26378 0 20 770 27168
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.010643865000927390
X-RAY DIFFRACTIONf_angle_d1.5443769275237268
X-RAY DIFFRACTIONf_chiral_restr0.07407426617363874
X-RAY DIFFRACTIONf_plane_restr0.005697491002194940
X-RAY DIFFRACTIONf_dihedral_angle_d22.984799821410132
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.401-2.42730.3611074666212530.2999363034734584X-RAY DIFFRACTION99.9380165289
2.4273-2.45580.3276394018512170.2931123431924639X-RAY DIFFRACTION100
2.4558-2.48580.3249406203092350.2847257275564647X-RAY DIFFRACTION100
2.4858-2.51720.35206153192110.2842456338584682X-RAY DIFFRACTION99.9795668165
2.5172-2.55040.3541758163292530.2936156289474681X-RAY DIFFRACTION99.9797365755
2.5504-2.58530.3259340766812280.2779946691954562X-RAY DIFFRACTION99.9374087211
2.5853-2.62220.2833985797192480.2644658547754674X-RAY DIFFRACTION99.8579833638
2.6222-2.66140.3082052740392550.2536954764644595X-RAY DIFFRACTION99.8353231783
2.6614-2.7030.2674064812032470.2513699328914643X-RAY DIFFRACTION99.8774509804
2.703-2.74730.2984888055622130.2531134290674696X-RAY DIFFRACTION99.9796334012
2.7473-2.79460.2889893615752210.2589452290914668X-RAY DIFFRACTION99.9795501022
2.7946-2.84540.3464358124992550.2509093226754634X-RAY DIFFRACTION99.9386753884
2.8454-2.90020.3009290748322250.2519932561994671X-RAY DIFFRACTION99.9795793343
2.9002-2.95940.2995485427482440.2471651893474647X-RAY DIFFRACTION99.959125281
2.9594-3.02370.2880466416782390.2466949650994687X-RAY DIFFRACTION100
3.0237-3.0940.2711353463162950.2343978904674580X-RAY DIFFRACTION99.9589911831
3.094-3.17140.2717465202992360.233307889564719X-RAY DIFFRACTION99.9798224374
3.1714-3.25710.2836767519672260.2380210662334665X-RAY DIFFRACTION99.9795584628
3.2571-3.35290.282187520682570.2332879808964633X-RAY DIFFRACTION99.9591169256
3.3529-3.46110.288241416362270.2203090825144711X-RAY DIFFRACTION100
3.4611-3.58480.2502294430042600.2174337927394699X-RAY DIFFRACTION99.9798387097
3.5848-3.72830.2296329524782570.2066968394684662X-RAY DIFFRACTION99.939049167
3.7283-3.89790.2219487014832700.201293008674677X-RAY DIFFRACTION99.9797898141
3.8979-4.10330.2336625160012530.192827789884716X-RAY DIFFRACTION99.9597666465
4.1033-4.36020.220678043932070.1788386851434747X-RAY DIFFRACTION99.9596448749
4.3602-4.69670.1830220429912680.1694323088074726X-RAY DIFFRACTION99.9399639784
4.6967-5.16880.2030529008732520.1640577597034737X-RAY DIFFRACTION99.9799599198
5.1688-5.91570.2051418057192530.1887793051774769X-RAY DIFFRACTION100
5.9157-7.44890.2480474462212620.2124191209014823X-RAY DIFFRACTION99.9410377358
7.4489-49.050.2029099729782690.1957887404564971X-RAY DIFFRACTION98.6074520135
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)
12.798324025653.176096618030.05908661963277.74941456115-0.3498302196031.44604838640.226993056989-0.2852513384430.3400115427020.205928523651-0.155400587803-0.0903747337824-0.03400032365220.261591618034-0.1180468796640.302101337260.0303141589035-0.04613023229820.280826229995-0.05086512373840.523100130535-14.4575027364-9.7094281302117.6501039235
20.2700509069520.929519504011-0.2157176186523.27072493982-0.6726668902761.97104589061-0.208440064445-0.461783067610.1158884323240.2533786523730.158842342616-0.9823903914110.3931254516520.676419702361-0.04454681977050.3762643842070.103659045021-0.114753520640.416869492481-0.03519208041210.717931179002-8.80129687251-20.037728380117.5085009126
32.13334938106-1.19481467695-0.03336863629272.60449852787-0.5027079765111.489468748410.1126319072370.2777251746230.20705383355-0.265855157952-0.356234449185-0.1110385758550.01385111023040.1197986814860.1635109821140.230233307527-0.0304582570184-0.0003546491121040.274699297606-0.02490541654440.500421260145-12.3473167436-8.756641855117.55000596773
42.509134992991.199365882160.1507658084484.881485506520.6475841440161.195102852260.0577077672213-0.2398900000450.06693184183240.2508964342540.0307113480649-0.364284966153-0.0442724030695-0.144483244792-0.03961104657220.2174673888060.00828280925151-0.04251322392850.363546221568-0.0780629784050.447525971121-24.4049925444-8.8467637398115.9658915184
51.405317139840.2421271010750.3468341699341.357250563060.1440008810621.181580485580.1826347007150.01793867903850.335578298660.272996501565-0.1091164960430.1485174577230.018404379913-0.411050631266-0.02021354597190.204005704836-0.00885612393115-0.01704549867340.306104968979-0.08095244744370.5880552003-31.3317228499-4.9245471235812.7415005569
60.4714836927740.2453538727690.04123432851141.948740054181.309238480751.678562543920.1118843957880.06959026790430.234416619732-0.0628824896392-0.2955965485540.01748290716450.0176299926449-0.2709604482660.08643595653690.1931121772660.0127851199307-0.006146376491640.267269269469-0.01500262225140.494845230279-28.697818466-8.199633393094.23738371252
72.2400062677-1.814825758370.8142883506414.12480444072-3.268339661663.977132342370.009719347134660.141750790292-0.301707335606-0.2720685465830.229466477698-0.3314174726630.57754919663-0.099610320576-0.07399135576670.448998862878-0.0496588141425-0.02802993464750.225174963926-0.05822101801240.409027748848-20.8132448967-29.068411878113.277627898
81.241047945970.02766866900630.1694319717490.357070908371-0.6554136529451.261594982370.152908639039-0.5753721810760.03471571427970.249824122045-0.332277663301-0.1071488425780.1211233593270.533760809314-0.2250984211820.6946973032-0.171813294871-0.1692583216940.6184703970320.08692261576010.726378531477-20.160491996-24.867521486144.5471139057
92.17167730825-0.560034291521-1.576684174511.103637811730.2089299458912.315770351750.606420161006-0.753145189074-0.02141787888070.176520132551-0.8839051719220.160748091205-0.443699318354-0.09824205451450.1302497881240.704067613033-0.25742587052-0.04305835890830.732408215336-0.1842118922420.831471924934-28.2647851709-19.101078754247.5680975472
101.644742925540.696710259029-0.3801061253651.45180576774-0.7183498673151.852658413520.139464631766-0.753123407470.3821314842030.318445124825-0.358899365683-0.03160501059250.068227290681-0.07135487384460.1840945385520.623094649075-0.152624225939-0.0864019724140.726276195966-0.03878052425870.673143550474-25.5844773816-21.676062115547.0988691206
112.19092959453-2.259536158141.794396131325.09523247744-3.891967059544.294327347290.122381556109-0.419103278162-0.5894015552310.299186946708-0.292315567122-0.323979861258-0.148332797204-0.222301568526-0.01981027696160.602610909113-0.00217127018364-0.324008499790.524188631747-0.07096039578270.74222313399-17.1219226474-4.6514975183436.3887204971
120.682772421149-0.0700035194968-0.03316846275441.851456591090.9241177666090.486104005569-0.0109312161207-0.289710164618-0.08860105913080.3968181133910.00625136106153-0.183296388484-0.06043912662950.1258028859950.06232218279230.868411983448-0.0420189058755-0.3801363633960.8720872310490.4906385403941.73465120084-5.64116490015-21.77969143746.69815037
131.80578637805-1.168292198211.734500448511.03965626584-0.4432984058083.31815411205-0.107197104436-0.108037352033-0.3642221942820.540684700618-0.535549369953-0.78000363079-0.6792410800110.1606153225890.3342146971190.462816971271-0.10483339008-0.3409148181550.4698804819440.1179062178821.00202872454-10.1744638076-5.4018782647134.7969105646
143.042146630010.4489895259182.510095184221.339172744090.6255846929612.644253334230.179696789807-0.0293410822566-0.1002699050160.2595977864550.0066580110485-0.3337929455340.0139406775270.561905181168-0.1019650857470.824242804504-0.101786768776-0.4304024319721.172831545050.2744347135691.946793783281.06591592533-8.2923468890438.4807994366
150.655620375695-0.1063709688110.3680211898180.868053182851-0.4691967687492.19899214812-0.023879994918-0.379193749719-0.3445953487540.629644948314-0.524132900029-1.268816488740.2343877756-0.003408909923310.2781923411720.663487604076-0.15709785706-0.2912824066680.4555660002960.1552433747741.03163754648-10.1567222528-7.523484817236.540323507
161.5502547124-0.6705521838450.9350560659663.18127418878-1.5492855743.787418754920.00892665108514-0.4172890246830.0135354884730.211530189936-0.0378463932703-0.05221703261980.3719784055740.137021317298-0.2873701632271.29859555911-0.144831743902-0.4712133107140.8701171083080.006966387954130.580448036888-11.7369302893-9.1727453854248.9755481052
172.32446960542-0.5447788937190.2160539522851.23098434885-0.008027335934332.93318184885-0.1189534964120.2122016907990.47739913-0.00997312457863-0.151213505344-0.2327855699150.295035167946-0.2616556702530.08570489122280.226877007301-0.0548014342619-0.00486343945190.23788058983-0.03519232904120.377778899786-19.6659585979-11.56588909425.70941847955
184.4538931039-1.450095515282.691402800471.57085640635-1.123237469012.72297664499-0.09670800644230.2575735564150.324289208275-0.119168516902-0.0708726983521-0.117827125320.26485014278-0.0394005288928-0.008969217436820.319246137368-0.01528116348090.001140766981440.264064919550.08987789054050.370754562243-26.9982955291-23.1917610608-23.6451158575
191.277882626730.2861218288470.24050592961.496804494810.4468344563981.130740308940.08290280164920.05523750660160.123771905694-0.0548120150657-0.179956206751-0.1158791638740.2557659224170.22960290880.08567840078630.1776201645720.00362998029316-0.009157026398340.2367529007320.08389300122820.32384321656-25.0654012217-18.0782967454-13.3942531123
201.89161411236-1.090194053920.8683674203032.59877278086-1.429258010043.12173286992-0.07717099977250.1374353157050.2461355440030.0151535756324-0.038337461303-0.2161313280050.04283658672430.0969263490698-0.04076546967050.251095877319-0.0357023316197-0.02394391153240.2210262575290.02139134697570.379212375454-33.550239944-20.1685642473-12.8326974599
211.18765316152-0.7328526002090.653924118871.15057722451-0.2056231000511.655126850960.01855589385560.1289696311020.405912529451-0.1071573450640.16321278872-0.153337275337-0.140938773221-0.4718464719890.09779482270680.273164598036-0.0355228375575-0.02715400009270.2984986150780.1796633917430.321459687127-28.2071340636-15.335482961-22.4322226308
220.5959679721110.185860662471-0.1398047595851.307806047060.9997964399362.46335332157-0.2871578796810.0441220546410.05743180840050.07862540769420.0470239711985-0.202185258982-0.121997389090.0309266654982-0.01141800274190.171877888381-0.000923087842322-0.0396289851630.2953261939490.0708330964360.303361987792-16.7472595757-18.3635051731-10.1870179616
230.503226546614-0.008790604881481.581406896660.659332156919-0.3925944499265.20373498388-0.3226909807160.832843023241-0.265439342861-0.3533412268850.260152859686-0.191307920159-0.329598902083-0.1292661061620.1383987872130.617621620768-0.05191561634720.003795565568310.8103027107690.2019729053610.403911124873-33.0581428261-16.7002205025-39.9982780221
240.7292889921190.3405641000790.3629585719741.13632590457-0.03752677078730.635766283956-0.07778625283070.3377759545050.22074950914-0.446942795680.0614574115041-0.271367552708-0.4466619553820.3197844668470.02471138890221.18628197443-0.09653330483570.1096971939871.85229870153-0.1134646191521.16072892226-19.7314022342-8.50937952204-55.4802212104
251.47031029671-0.7332578878250.7501180380141.962086214370.5002547332160.8577087683690.1229335688930.336150901737-0.233513021888-0.06370872430110.37721973189-0.2862569828410.2662048867110.519577168421-0.02595179863610.9877366145490.04741876519170.2663030735641.36018765995-0.003830363009521.31339634284-18.5388319891-21.8688281634-48.6958634885
266.1547956811-3.62079239658-2.240665064555.295368681091.503060151973.11190116906-0.3816624623050.120337395925-0.0732393199963-0.3284404267730.2219892370350.287327612858-0.0253721017287-0.03082502113580.03052263957850.709834867044-0.08680201993350.05872191658861.148064169530.2982176819580.685083501939-29.0582572569-8.72504472441-41.8500860601
272.836297681720.148921639541-0.103788949560.0570372286337-0.02272126508310.0265777079884-0.2643788649190.383798485809-0.0453858629109-0.03867830455110.134061958058-0.00990495889544-0.1892435618740.575564137460.04815183549260.9254775500670.06323494218470.08308770393631.134017571580.04738041782150.530392884045-24.0399985445-11.8582082686-47.3911586007
282.083492651241.2756022936-0.4991803634530.833124591321-0.2110291433520.261337099064-0.01520299859360.143253216049-0.225099354656-0.161513307897-0.11951840395-0.1016434124850.1732865165910.2787451339770.06169870442991.18535729296-0.01957095440730.1262633965621.7166831212-0.5214444680421.45191093468-22.1799069317-18.6210354017-58.2666931042
291.369743006460.194312077655-0.309931369740.756759052733-0.239636796691.466960905470.009612875960340.1591506145860.335822807659-0.126924021483-0.0549690165266-0.325327637250.03710122116060.1925698842110.03827138240910.25003502874-0.02266146546280.04416308989610.3201837158950.1296412359740.64418443929-5.84751320214-7.63735588226-15.9925926911
301.998754016170.5670181404570.5092738070870.7627551764390.4544380565941.65886168325-0.4081881980930.9054719232080.772543233684-0.4975195830430.1998609208440.0427270070191-0.384728656059-0.0811970886451-0.007217961531110.671567154689-0.0312198386540.001725990172221.014467869310.3868778405170.740140472112-14.1784273267-2.14497856869-44.2781920701
312.74192706875-3.872192499270.2714505665687.50017045232-0.7049446256611.49650938580.02566594710430.304997430910.0408802390672-0.5995989002830.00298377550652-0.216156865714-0.2008674896580.3998449805820.07436890315990.284600467074-0.0932835707132-0.03155551761170.2852298069250.1207798781340.50475200131424.392125505710.1104218453-15.3845271143
320.128742122945-0.2434640115230.2406116254913.24334609674-0.6402187786750.90849595038-0.1056751433690.4531461365470.286465619848-0.24597890972-0.00662275503645-0.648606090725-0.471639478040.534026684229-0.1545526409090.535027819156-0.2113835456820.01176583649290.438904688760.1792311064450.89667970644230.014963356320.4361253604-15.5964024579
332.624910232791.542825647150.02963869545283.08541461269-0.3633849765591.2731219857-0.0664862157242-0.08057920511230.1913460467910.3030780814550.00435426923024-0.277267698947-0.2476944542080.1211163284840.1310197076510.274817228225-0.0278383277092-0.02401485358970.2804189606870.1053517211250.4100556995526.88959968559.1803427442-5.43077374881
341.299249301620.376471158047-0.1883281055721.009516665810.690578035141.35349107875-0.05905225557310.1030930080170.28407966412-0.1838114108480.04105831708970.225314683335-0.173915570552-0.03921152447170.009352129583690.2446107838450.00122991914448-0.05329262771650.271446642180.07853743190530.38624780028412.2055514067.95637444523-12.2208956789
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1012.106939653480.9498193705292.116723648320.5530859763021.641659429915.897664756690.1861375965450.119616384260.4809626268580.292476417985-0.267750576974-0.195244775487-0.358137757919-0.5988581747540.1073531921531.040020287280.289110017296-0.2484666411220.425591181408-0.03050148519760.601625673329-31.643448515845.3651819135-28.9440892176
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1041.393521046471.513244585950.1835813715523.277621827910.2498320262950.346705137784-0.0704865389622-0.0272578127781-0.145873610003-0.0120374918028-0.00158091956245-0.004281691211940.05772027704360.0495218203058-0.01549456392561.207929369670.281098029525-0.06800087422990.2390306982240.08261890187110.663591337689-19.51950653239.5503882799-20.9805162229
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1063.7174158039-1.789241624912.353548578591.685954942520.6971459108535.62372826305-0.1367655332620.213051594379-0.026255649323-0.4609240650750.1572075137660.3512636596980.15719583863-0.382472207694-0.09178473625180.910506549694-0.3009113785030.01433068681611.15592995823-0.0443004635060.861745911253-38.314510657535.3909355509-48.9059465901
1071.57870922050.8449508532552.067226291521.906425200372.333097112493.72567837145-0.2006729481890.01145092135040.2097171801870.00653420166919-0.145868840383-0.0603330281863-0.301210802711-0.03185223091080.1324007540111.023428982250.203056802034-0.1089390786060.5452790614490.04150042781480.736080217337-30.408690581749.6510389989-33.8010823067
1082.79920046836-2.73190037266-2.546083108268.182823473532.844408210844.18627257823-0.04408865838430.206857542428-0.157900877638-0.303950249568-0.05282936451040.139397054994-0.02882080986370.0506649671775-0.03055694386740.6694892835590.0912025988171-0.02443579377910.6130523463410.08866254748540.505564807528-28.410031647539.8200144848-44.1831329044
1091.451848267030.1837569962770.2522019250630.4289357563910.3311508213952.07983637172-0.0441451226759-0.1629168524880.009337041790430.116759776225-0.3589366508670.184754197188-0.3526123395010.1170216235820.1004239396970.6463684650740.161575599881-0.128690997880.379460541902-0.08189214257090.735351679227-18.089891723436.1086005529-1.69186077291
1104.005943329430.974986618981.604328714762.123413184090.4299417833493.30887688725-0.13195337409-0.102593913479-0.01116939390610.2281627453220.18473180317-0.1166779860560.0672437523399-0.09495735852010.007645596460760.274951661230.0673619994336-0.09596189895920.267453871099-0.1033313951850.590451602147-9.1218742675823.411238323326.5511977933
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1121.43942733360.7432389357620.6979204835312.362117947741.518041007612.806075564390.07706064479490.1617339075420.289513617149-0.09446873065290.12911938121-0.158381746126-0.137699631665-0.0818501620322-0.06782902470780.3180258960460.0241341669135-0.07253785114420.220713623805-0.06042494482450.657352013488-3.114732705927.017951102615.6175084296
1131.869820888770.7689390844870.8690771401831.088043600131.023571629083.45414401702-0.226148568972-0.234398564301-0.0555743624989-0.275721070640.05532933095820.198798752946-0.2149078557740.1320521361110.02160241790970.3579925194770.107950111962-0.08492765529430.317185454101-0.1404961619630.576033326807-8.0330055198631.375415117325.6629857152
1140.189159764971-0.245117755240.4354965074861.15728394071-1.658207265534.102662117610.111944367815-0.143365891178-0.215310827441-0.297320874691-0.02519034812140.194782337903-0.0699811585031-0.364945794239-0.009256965016120.2970016967960.0848387793417-0.1409937597680.365356000849-0.2042415924450.737515060803-20.053381319228.641620910113.9425581163
1151.074164451650.4552656087731.742061064970.4300252840270.8236415408816.73154860133-0.198364818244-1.10240678301-0.234996060130.134502951196-0.152791158199-0.00746414107711-0.1362846456350.5495103771450.06550018212290.4820446439240.0468836801633-0.1132872478280.726130307556-0.1258146157340.816388140041-2.123761215229.81110060742.8229438118
1160.792781122240.3585775664920.7260289308180.944183895351-0.1107428328630.916288225963-0.0801912881503-0.4822608417930.611551670370.356968501099-0.08134403120720.705975050983-0.648687636831-0.4135486807480.04332455583921.055295132090.07643879731830.06069843632221.42841268234-0.05088053783041.17354384538-17.328689777341.051284662661.7659606137
1172.58760932684-0.281641569807-0.3855139379913.569646787261.122141364162.97194498691-0.1055743704050.246830756139-0.5356536523650.06110020859360.3204465310390.3800806299420.492181606153-0.560517451739-0.002481615059560.6897887424420.0175238825038-0.01212263910451.103801078560.02838784489560.945007958628-9.2293574151828.957735444151.9939997195
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1194.79847633565-1.50685264239-0.6246108736791.19490654008-0.0853657935180.8039609180240.0503608829751-0.18130533664-0.3006686150480.21964328059-0.0261359134271-0.173099382250.3688384514170.002725351476790.03237814518850.9053408010180.0270069292548-0.09300440835261.526057025550.3974427409341.49882943331-11.763386568528.199972519161.9272383927
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1221.673302100230.07245071648140.4078671403580.687741938956-0.03451753331510.8974292657170.051492691539-0.631682144565-0.194299456144-0.0180963880653-0.4028510617480.192364019296-0.1909922928270.100429197610.2414285667240.5592899795460.00887908362635-0.05725484508830.96654478449-0.1938636133660.5405399731-15.965786489443.063669777950.8453863541
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1253.386426433311.1267121881-0.01481571257862.149326005680.48510580821.479280050260.0658311366936-0.2662881778790.08830493602380.1666706293060.02715297558020.732201779631-0.541783554651-0.173442812775-0.1903982966350.6124531733890.207893009787-0.02620176883650.806316806499-0.2692845304450.845780681757-32.325270272648.464609922946.2478030434
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 2 through 28 )
2X-RAY DIFFRACTION2chain 'A' and (resid 29 through 56 )
3X-RAY DIFFRACTION3chain 'A' and (resid 57 through 84 )
4X-RAY DIFFRACTION4chain 'A' and (resid 85 through 118 )
5X-RAY DIFFRACTION5chain 'A' and (resid 119 through 137 )
6X-RAY DIFFRACTION6chain 'A' and (resid 138 through 162 )
7X-RAY DIFFRACTION7chain 'A' and (resid 163 through 174 )
8X-RAY DIFFRACTION8chain 'A' and (resid 175 through 197 )
9X-RAY DIFFRACTION9chain 'A' and (resid 198 through 227 )
10X-RAY DIFFRACTION10chain 'A' and (resid 228 through 274 )
11X-RAY DIFFRACTION11chain 'B' and (resid 1 through 11 )
12X-RAY DIFFRACTION12chain 'B' and (resid 12 through 22 )
13X-RAY DIFFRACTION13chain 'B' and (resid 23 through 41 )
14X-RAY DIFFRACTION14chain 'B' and (resid 42 through 51 )
15X-RAY DIFFRACTION15chain 'B' and (resid 52 through 90 )
16X-RAY DIFFRACTION16chain 'B' and (resid 91 through 99 )
17X-RAY DIFFRACTION17chain 'C' and (resid 1 through 9 )
18X-RAY DIFFRACTION18chain 'D' and (resid 2 through 18 )
19X-RAY DIFFRACTION19chain 'D' and (resid 19 through 63 )
20X-RAY DIFFRACTION20chain 'D' and (resid 64 through 91 )
21X-RAY DIFFRACTION21chain 'D' and (resid 92 through 107 )
22X-RAY DIFFRACTION22chain 'D' and (resid 108 through 119 )
23X-RAY DIFFRACTION23chain 'D' and (resid 120 through 132 )
24X-RAY DIFFRACTION24chain 'D' and (resid 133 through 153 )
25X-RAY DIFFRACTION25chain 'D' and (resid 154 through 168 )
26X-RAY DIFFRACTION26chain 'D' and (resid 169 through 181 )
27X-RAY DIFFRACTION27chain 'D' and (resid 182 through 191 )
28X-RAY DIFFRACTION28chain 'D' and (resid 192 through 214 )
29X-RAY DIFFRACTION29chain 'E' and (resid 3 through 135 )
30X-RAY DIFFRACTION30chain 'E' and (resid 136 through 256 )
31X-RAY DIFFRACTION31chain 'F' and (resid 2 through 28 )
32X-RAY DIFFRACTION32chain 'F' and (resid 29 through 56 )
33X-RAY DIFFRACTION33chain 'F' and (resid 57 through 84 )
34X-RAY DIFFRACTION34chain 'F' and (resid 85 through 137 )
35X-RAY DIFFRACTION35chain 'F' and (resid 138 through 162 )
36X-RAY DIFFRACTION36chain 'F' and (resid 163 through 174 )
37X-RAY DIFFRACTION37chain 'F' and (resid 175 through 219 )
38X-RAY DIFFRACTION38chain 'F' and (resid 220 through 274 )
39X-RAY DIFFRACTION39chain 'G' and (resid 1 through 11 )
40X-RAY DIFFRACTION40chain 'G' and (resid 12 through 21 )
41X-RAY DIFFRACTION41chain 'G' and (resid 22 through 41 )
42X-RAY DIFFRACTION42chain 'G' and (resid 42 through 51 )
43X-RAY DIFFRACTION43chain 'G' and (resid 52 through 90 )
44X-RAY DIFFRACTION44chain 'G' and (resid 91 through 99 )
45X-RAY DIFFRACTION45chain 'H' and (resid 1 through 9 )
46X-RAY DIFFRACTION46chain 'I' and (resid 2 through 18 )
47X-RAY DIFFRACTION47chain 'I' and (resid 19 through 63 )
48X-RAY DIFFRACTION48chain 'I' and (resid 64 through 91 )
49X-RAY DIFFRACTION49chain 'I' and (resid 92 through 107 )
50X-RAY DIFFRACTION50chain 'I' and (resid 108 through 119 )
51X-RAY DIFFRACTION51chain 'I' and (resid 120 through 132 )
52X-RAY DIFFRACTION52chain 'I' and (resid 133 through 145 )
53X-RAY DIFFRACTION53chain 'I' and (resid 146 through 163 )
54X-RAY DIFFRACTION54chain 'I' and (resid 164 through 191 )
55X-RAY DIFFRACTION55chain 'I' and (resid 192 through 214 )
56X-RAY DIFFRACTION56chain 'J' and (resid 3 through 135 )
57X-RAY DIFFRACTION57chain 'J' and (resid 136 through 173 )
58X-RAY DIFFRACTION58chain 'J' and (resid 174 through 201 )
59X-RAY DIFFRACTION59chain 'J' and (resid 202 through 256 )
60X-RAY DIFFRACTION60chain 'K' and (resid 2 through 28 )
61X-RAY DIFFRACTION61chain 'K' and (resid 29 through 56 )
62X-RAY DIFFRACTION62chain 'K' and (resid 57 through 84 )
63X-RAY DIFFRACTION63chain 'K' and (resid 85 through 137 )
64X-RAY DIFFRACTION64chain 'K' and (resid 138 through 162 )
65X-RAY DIFFRACTION65chain 'K' and (resid 163 through 174 )
66X-RAY DIFFRACTION66chain 'K' and (resid 175 through 219 )
67X-RAY DIFFRACTION67chain 'K' and (resid 220 through 262 )
68X-RAY DIFFRACTION68chain 'K' and (resid 263 through 275 )
69X-RAY DIFFRACTION69chain 'L' and (resid 1 through 11 )
70X-RAY DIFFRACTION70chain 'L' and (resid 12 through 19 )
71X-RAY DIFFRACTION71chain 'L' and (resid 20 through 30 )
72X-RAY DIFFRACTION72chain 'L' and (resid 31 through 41 )
73X-RAY DIFFRACTION73chain 'L' and (resid 42 through 51 )
74X-RAY DIFFRACTION74chain 'L' and (resid 52 through 71 )
75X-RAY DIFFRACTION75chain 'L' and (resid 72 through 90 )
76X-RAY DIFFRACTION76chain 'L' and (resid 91 through 99 )
77X-RAY DIFFRACTION77chain 'M' and (resid 1 through 9 )
78X-RAY DIFFRACTION78chain 'N' and (resid 2 through 18 )
79X-RAY DIFFRACTION79chain 'N' and (resid 19 through 63 )
80X-RAY DIFFRACTION80chain 'N' and (resid 64 through 91 )
81X-RAY DIFFRACTION81chain 'N' and (resid 92 through 119 )
82X-RAY DIFFRACTION82chain 'N' and (resid 120 through 132 )
83X-RAY DIFFRACTION83chain 'N' and (resid 133 through 153 )
84X-RAY DIFFRACTION84chain 'N' and (resid 154 through 168 )
85X-RAY DIFFRACTION85chain 'N' and (resid 169 through 191 )
86X-RAY DIFFRACTION86chain 'N' and (resid 192 through 214 )
87X-RAY DIFFRACTION87chain 'O' and (resid 3 through 135 )
88X-RAY DIFFRACTION88chain 'O' and (resid 136 through 256 )
89X-RAY DIFFRACTION89chain 'P' and (resid 2 through 28 )
90X-RAY DIFFRACTION90chain 'P' and (resid 29 through 56 )
91X-RAY DIFFRACTION91chain 'P' and (resid 57 through 84 )
92X-RAY DIFFRACTION92chain 'P' and (resid 85 through 118 )
93X-RAY DIFFRACTION93chain 'P' and (resid 119 through 137 )
94X-RAY DIFFRACTION94chain 'P' and (resid 138 through 162 )
95X-RAY DIFFRACTION95chain 'P' and (resid 163 through 174 )
96X-RAY DIFFRACTION96chain 'P' and (resid 175 through 257 )
97X-RAY DIFFRACTION97chain 'P' and (resid 258 through 275 )
98X-RAY DIFFRACTION98chain 'Q' and (resid 1 through 11 )
99X-RAY DIFFRACTION99chain 'Q' and (resid 12 through 19 )
100X-RAY DIFFRACTION100chain 'Q' and (resid 20 through 30 )
101X-RAY DIFFRACTION101chain 'Q' and (resid 31 through 41 )
102X-RAY DIFFRACTION102chain 'Q' and (resid 42 through 46 )
103X-RAY DIFFRACTION103chain 'Q' and (resid 47 through 51 )
104X-RAY DIFFRACTION104chain 'Q' and (resid 52 through 61 )
105X-RAY DIFFRACTION105chain 'Q' and (resid 62 through 71 )
106X-RAY DIFFRACTION106chain 'Q' and (resid 72 through 77 )
107X-RAY DIFFRACTION107chain 'Q' and (resid 78 through 90 )
108X-RAY DIFFRACTION108chain 'Q' and (resid 91 through 99 )
109X-RAY DIFFRACTION109chain 'R' and (resid 1 through 9 )
110X-RAY DIFFRACTION110chain 'S' and (resid 2 through 18 )
111X-RAY DIFFRACTION111chain 'S' and (resid 19 through 63 )
112X-RAY DIFFRACTION112chain 'S' and (resid 64 through 91 )
113X-RAY DIFFRACTION113chain 'S' and (resid 92 through 107 )
114X-RAY DIFFRACTION114chain 'S' and (resid 108 through 119 )
115X-RAY DIFFRACTION115chain 'S' and (resid 120 through 132 )
116X-RAY DIFFRACTION116chain 'S' and (resid 133 through 145 )
117X-RAY DIFFRACTION117chain 'S' and (resid 146 through 161 )
118X-RAY DIFFRACTION118chain 'S' and (resid 162 through 191 )
119X-RAY DIFFRACTION119chain 'S' and (resid 192 through 214 )
120X-RAY DIFFRACTION120chain 'T' and (resid 3 through 24 )
121X-RAY DIFFRACTION121chain 'T' and (resid 25 through 135 )
122X-RAY DIFFRACTION122chain 'T' and (resid 136 through 173 )
123X-RAY DIFFRACTION123chain 'T' and (resid 174 through 201 )
124X-RAY DIFFRACTION124chain 'T' and (resid 202 through 226 )
125X-RAY DIFFRACTION125chain 'T' and (resid 227 through 256 )

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