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- PDB-6xc9: Immune receptor complex -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 6xc9
TitleImmune receptor complex
Components
  • (T-CELL-RECEPTOR, A3.10- ...) x 2
  • Hybrid Insulin Peptide, MHC class II HLA-DQ-beta chain fusion
  • MHC class II HLA-DQ-alpha chain
KeywordsIMMUNE SYSTEM / Immune Complex
Function / homology
Function and homology information


antigen processing and presentation of peptide or polysaccharide antigen via MHC class II / MHC class II protein complex / adaptive immune response / membrane => GO:0016020 / endosome membrane / lysosomal membrane
Similarity search - Function
MHC class II, beta chain, N-terminal / Class II histocompatibility antigen, beta domain / Class II histocompatibility antigen, beta domain / MHC class II, alpha chain, N-terminal / Class II histocompatibility antigen, alpha domain / Class II histocompatibility antigen, alpha domain / MHC class II, alpha/beta chain, N-terminal / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. ...MHC class II, beta chain, N-terminal / Class II histocompatibility antigen, beta domain / Class II histocompatibility antigen, beta domain / MHC class II, alpha chain, N-terminal / Class II histocompatibility antigen, alpha domain / Class II histocompatibility antigen, alpha domain / MHC class II, alpha/beta chain, N-terminal / 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 II antigen / MHC class II HLA-DQ-alpha chain
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsTran, T.M. / Faridi, P. / Lim, J.J. / Ting, T.Y. / Onwukwe, G. / Bhattacharjee, P. / Tresoldi, M.C.E. / Cameron, J.F. / La-Gruta, L.N. / Purcell, W.A. ...Tran, T.M. / Faridi, P. / Lim, J.J. / Ting, T.Y. / Onwukwe, G. / Bhattacharjee, P. / Tresoldi, M.C.E. / Cameron, J.F. / La-Gruta, L.N. / Purcell, W.A. / Mannering, I.S. / Rossjohn, J. / Reid, H.H.
Funding support Australia, 1items
OrganizationGrant numberCountry
National Health and Medical Research Council (NHMRC, Australia)APP1123586 Australia
CitationJournal: Nat Commun / Year: 2021
Title: T cell receptor recognition of hybrid insulin peptides bound to HLA-DQ8.
Authors: Tran, M.T. / Faridi, P. / Lim, J.J. / Ting, Y.T. / Onwukwe, G. / Bhattacharjee, P. / Jones, C.M. / Tresoldi, E. / Cameron, F.J. / La Gruta, N.L. / Purcell, A.W. / Mannering, S.I. / Rossjohn, J. / Reid, H.H.
History
DepositionJun 8, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 14, 2021Provider: repository / Type: Initial release
Revision 1.1Jan 26, 2022Group: Database references / Category: citation / citation_author / database_2
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 / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.2Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: MHC class II HLA-DQ-alpha chain
C: Hybrid Insulin Peptide, MHC class II HLA-DQ-beta chain fusion
D: T-CELL-RECEPTOR, A3.10-alpha chain
E: T-CELL-RECEPTOR, A3.10-beta chain
F: MHC class II HLA-DQ-alpha chain
H: Hybrid Insulin Peptide, MHC class II HLA-DQ-beta chain fusion
I: T-CELL-RECEPTOR, A3.10-alpha chain
J: T-CELL-RECEPTOR, A3.10-beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)200,50621
Polymers197,8198
Non-polymers2,68713
Water7,044391
1
A: MHC class II HLA-DQ-alpha chain
C: Hybrid Insulin Peptide, MHC class II HLA-DQ-beta chain fusion
D: T-CELL-RECEPTOR, A3.10-alpha chain
E: T-CELL-RECEPTOR, A3.10-beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)100,1239
Polymers98,9104
Non-polymers1,2135
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14040 Å2
ΔGint-47 kcal/mol
Surface area37070 Å2
MethodPISA
2
F: MHC class II HLA-DQ-alpha chain
H: Hybrid Insulin Peptide, MHC class II HLA-DQ-beta chain fusion
I: T-CELL-RECEPTOR, A3.10-alpha chain
J: T-CELL-RECEPTOR, A3.10-beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)100,38312
Polymers98,9104
Non-polymers1,4738
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area15690 Å2
ΔGint-46 kcal/mol
Surface area36340 Å2
MethodPISA
Unit cell
Length a, b, c (Å)65.993, 114.790, 153.926
Angle α, β, γ (deg.)90.000, 90.066, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22
13
23
14
24
15
25

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
111ASPASPPROPRO(chain 'A' and (resid 0 through 158 or (resid 159...AA0 - 1802 - 183
221ASPASPPROPRO(chain 'F' and (resid 0 through 1 or (resid 2...FE0 - 1802 - 183
132GLYGLYTHRTHR(chain 'C' and (resid 3 through 103 or resid 114 through 129 or resid 131 through 190))CB3 - 1036 - 119
142THRTHRLEULEU(chain 'C' and (resid 3 through 103 or resid 114 through 129 or resid 131 through 190))CB114 - 129130 - 145
152CYSCYSVALVAL(chain 'C' and (resid 3 through 103 or resid 114 through 129 or resid 131 through 190))CB131 - 189147 - 205
262GLYGLYTHRTHR(chain 'H' and ((resid 3 and (name N or name...HF3 - 1036 - 119
272THRTHRLEULEU(chain 'H' and ((resid 3 and (name N or name...HF114 - 129130 - 145
282CYSCYSVALVAL(chain 'H' and ((resid 3 and (name N or name...HF131 - 189147 - 205
193GLYGLYSERSERchain 'C'CB-2 - 141 - 17
2103GLYGLYSERSERchain 'H'HF-2 - 141 - 17
1114GLNGLNSERSER(chain 'D' and (resid 2 through 62 or (resid 63...DC2 - 302 - 30
1124ASNASNTYRTYR(chain 'D' and (resid 2 through 62 or (resid 63...DC36 - 5931 - 54
1134LYSLYSGLUGLU(chain 'D' and (resid 2 through 62 or (resid 63...DC62 - 6855 - 61
1144ASNASNGLNGLN(chain 'D' and (resid 2 through 62 or (resid 63...DC74 - 16262 - 150
1154SERSERPROPRO(chain 'D' and (resid 2 through 62 or (resid 63...DC166 - 217154 - 205
2164GLNGLNSERSER(chain 'I' and (resid 2 through 59 or (resid 62...IG2 - 302 - 30
2174ASNASNTYRTYR(chain 'I' and (resid 2 through 59 or (resid 62...IG36 - 5931 - 54
2184LYSLYSGLUGLU(chain 'I' and (resid 2 through 59 or (resid 62...IG62 - 6855 - 61
2194ASNASNGLNGLN(chain 'I' and (resid 2 through 59 or (resid 62...IG74 - 16262 - 150
2204SERSERPROPRO(chain 'I' and (resid 2 through 59 or (resid 62...IG166 - 217154 - 205
1215GLYGLYARGARG(chain 'E' and (resid 3 through 16 or resid 18...ED3 - 152 - 14
1225GLNGLNHISHIS(chain 'E' and (resid 3 through 16 or resid 18...ED18 - 2917 - 28
1235ARGARGSERSER(chain 'E' and (resid 3 through 16 or resid 18...ED37 - 5829 - 50
1245GLUGLUPROPRO(chain 'E' and (resid 3 through 16 or resid 18...ED63 - 7251 - 60
1255GLYGLYPHEPHE(chain 'E' and (resid 3 through 16 or resid 18...ED74 - 8161 - 68
1265SERSERALAALA(chain 'E' and (resid 3 through 16 or resid 18...ED83 - 25869 - 244
2275GLYGLYARGARG(chain 'J' and (resid 3 through 16 or resid 18...JH3 - 152 - 14
2285GLNGLNHISHIS(chain 'J' and (resid 3 through 16 or resid 18...JH18 - 2917 - 28
2295ARGARGSERSER(chain 'J' and (resid 3 through 16 or resid 18...JH37 - 5829 - 50
2305GLUGLUPROPRO(chain 'J' and (resid 3 through 16 or resid 18...JH63 - 7251 - 60
2315GLYGLYPHEPHE(chain 'J' and (resid 3 through 16 or resid 18...JH74 - 8161 - 68
2325SERSERALAALA(chain 'J' and (resid 3 through 16 or resid 18...JH83 - 25869 - 244

NCS ensembles :
ID
1
2
3
4
5

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Components

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Protein , 2 types, 4 molecules AFCH

#1: Protein MHC class II HLA-DQ-alpha chain


Mass: 21929.256 Da / Num. of mol.: 2 / Mutation: I72C
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Tissue: Skin, lymphoid, lungs, stomach and intestines / Cell: B Lymphocytes, dendritic cells, macrophages / Gene: HLA-DQA1 / Organ: Parenchyma / Plasmid: pZip3 / Cell line (production host): High Five (BTI-Tn-5B1-4) / Organ (production host): ovary / Production host: Trichoplusia ni (cabbage looper) / Strain (production host): DH10B / References: UniProt: Q30069
#2: Protein Hybrid Insulin Peptide, MHC class II HLA-DQ-beta chain fusion


Mass: 26070.969 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Tissue: Islets of Langerhans / Cell: Beta cells / Organ: Pancreas / Plasmid: pZip3 / Gene: HLA-DQB / Cell line (production host): High Five (BTI-Tn-5B1-4) / Organ (production host): ovary / Production host: Trichoplusia ni (cabbage looper) / Strain (production host): DH10B / References: UniProt: A0A6B9KAL0

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T-CELL-RECEPTOR, A3.10- ... , 2 types, 4 molecules DIEJ

#3: Protein T-CELL-RECEPTOR, A3.10-alpha chain


Mass: 23482.980 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Tissue: Islets of Langerhans / Cell: Beta cells / Gene: TRAV38-1*03 / Organ: Pancreas / Plasmid: pPET30 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
#4: Protein T-CELL-RECEPTOR, A3.10-beta chain


Mass: 27426.420 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Tissue: Islets of Langerhans / Cell: Beta cells / Gene: TRBV5-1*01 / Organ: Pancreas / Plasmid: pPET30 / Production host: Escherichia coli BL21 (bacteria) / Strain (production host): BL21(DE3)

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Sugars , 3 types, 6 molecules

#5: Polysaccharide alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...alpha-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1a_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#6: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 570.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-1-2/a4-b1_a6-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#7: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 2 types, 398 molecules

#8: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C3H8O3
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 391 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN

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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: 2.94 Å3/Da / Density % sol: 58.23 %
Crystal growTemperature: 293.15 K / Method: vapor diffusion, hanging drop / Details: 13% PEG 8000, 0.2 M Potassium dihydrogen phosphate

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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: Feb 20, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2.4→46.01 Å / Num. obs: 89707 / % possible obs: 99.94 % / Redundancy: 2 % / Biso Wilson estimate: 38.16 Å2 / CC1/2: 0.996 / CC star: 0.999 / Rmerge(I) obs: 0.05908 / Rpim(I) all: 0.05908 / Net I/σ(I): 8.82
Reflection shellResolution: 2.4→2.486 Å / Rmerge(I) obs: 0.4443 / Mean I/σ(I) obs: 2.13 / Num. unique obs: 8924 / CC1/2: 0.667 / CC star: 0.895 / Rpim(I) all: 0.4443 / Rrim(I) all: 0.6283 / % possible all: 99.98

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Processing

Software
NameVersionClassification
PHENIX1.15_3459refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 4Z7U

4z7u


Resolution: 2.4→46.01 Å / SU ML: 0.2505 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 23.1792
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2187 4465 4.98 %
Rwork0.1845 85214 -
obs0.1863 89679 99.96 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 50.36 Å2
Refinement stepCycle: LAST / Resolution: 2.4→46.01 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12951 0 175 391 13517
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003313474
X-RAY DIFFRACTIONf_angle_d0.621718345
X-RAY DIFFRACTIONf_chiral_restr0.04682037
X-RAY DIFFRACTIONf_plane_restr0.00422392
X-RAY DIFFRACTIONf_dihedral_angle_d15.7758011
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.4-2.430.32471480.27122845X-RAY DIFFRACTION99.97
2.43-2.460.29751440.24492833X-RAY DIFFRACTION100
2.46-2.490.27971340.24142818X-RAY DIFFRACTION99.97
2.49-2.520.30271270.23442853X-RAY DIFFRACTION100
2.52-2.550.29091460.23372844X-RAY DIFFRACTION100
2.55-2.590.30091540.22852782X-RAY DIFFRACTION99.93
2.59-2.620.26731340.22212872X-RAY DIFFRACTION99.97
2.62-2.660.26651520.21672847X-RAY DIFFRACTION99.93
2.66-2.70.2861440.21342842X-RAY DIFFRACTION99.97
2.7-2.750.26131330.20492862X-RAY DIFFRACTION100
2.75-2.790.22061410.19112774X-RAY DIFFRACTION99.97
2.79-2.850.21251680.18662827X-RAY DIFFRACTION99.97
2.85-2.90.23571320.18492848X-RAY DIFFRACTION100
2.9-2.960.24351450.17382833X-RAY DIFFRACTION99.93
2.96-3.020.20461410.17732885X-RAY DIFFRACTION100
3.02-3.090.22261490.18392821X-RAY DIFFRACTION100
3.09-3.170.20341470.18232823X-RAY DIFFRACTION99.97
3.17-3.260.22991380.17752817X-RAY DIFFRACTION100
3.26-3.350.17851620.16462843X-RAY DIFFRACTION100
3.35-3.460.20191400.1642853X-RAY DIFFRACTION100
3.46-3.580.21111500.16692845X-RAY DIFFRACTION99.97
3.58-3.730.22591570.17392819X-RAY DIFFRACTION99.93
3.73-3.90.23651420.17632885X-RAY DIFFRACTION99.93
3.9-4.10.19681420.17092822X-RAY DIFFRACTION100
4.1-4.360.2181540.16422840X-RAY DIFFRACTION100
4.36-4.70.17391640.15552840X-RAY DIFFRACTION100
4.7-5.170.18121410.16882864X-RAY DIFFRACTION100
5.17-5.920.20421550.19262859X-RAY DIFFRACTION100
5.92-7.450.22391900.21662845X-RAY DIFFRACTION100
7.45-46.010.20641910.18762873X-RAY DIFFRACTION99.35
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)
14.17770.8575-1.57940.7133-0.41152.36640.46120.42850.45580.0406-0.02780.2094-0.3548-0.0043-0.12370.26650.0085-0.00330.1974-0.01730.3339-18.96221.2552.367
20.3376-0.3069-0.46210.9178-0.3152.19280.28760.04370.0881-0.1955-0.09480.02470.10860.23410.00360.30750.0025-0.01040.228-0.02780.3394-16.67713.811-0.163
34.70481.0115-2.77913.2096-1.2994.8886-0.3480.0436-0.5946-0.26290.04040.1490.7756-0.31250.14160.4291-0.0423-0.03140.1918-0.01280.4177-18.2554.7571.755
42.538-0.9172-1.54952.5739-0.33694.43520.10090.3921-0.4108-0.6102-0.0985-0.05470.5310.26910.1770.46140.17230.00820.3189-0.05030.4753-7.3465.259-0.203
51.7816-1.5083-0.17362.52910.07461.428-0.094-0.23530.00770.1940.09920.2548-0.0437-0.3022-0.01980.2622-0.0009-0.0070.27720.00310.3747-25.27317.55814.545
60.16640.29560.29671.89832.1942.56140.33710.02210.1913-0.01060.46720.3647-0.9665-0.4015-0.26770.44440.18330.01760.4861-0.04430.5298-35.9927.6462.645
73.14280.9046-0.03770.5861-1.06023.3344-0.04710.3358-0.2108-0.22550.1919-0.28790.12090.1489-0.15090.3657-0.0185-0.05310.3585-0.0660.393-21.73113.622-24.55
80.91160.4695-0.60141.34720.76533.8238-0.10320.1620.1538-0.15710.2603-0.0182-0.05750.0908-0.04210.3041-0.0183-0.10180.2674-0.03030.3626-28.67914.917-12.935
95.76960.78614.8410.4608-0.10085.89990.392-0.1426-0.1057-0.2382-0.18130.35030.2246-0.2627-0.02530.3974-0.0015-0.10070.284-0.04090.4525-31.0934.327-16.919
100.65220.5485-0.18950.5725-0.14541.91810.1786-0.29110.0279-0.0059-0.14540.4506-0.2774-0.0666-0.07620.3505-0.0009-0.04960.22670.00340.3682-22.99521.796-3.794
111.25350.30280.18521.2866-0.0253.674-0.13190.492-0.0555-0.3186-0.11530.1945-0.2155-0.5043-0.02920.31520.0188-0.12740.3384-0.05360.3855-31.57413.187-19.961
122.81430.7209-1.49371.5328-0.04032.29140.06090.05640.0145-0.0695-0.03520.1869-0.1537-0.1918-0.04980.3037-0.0004-0.020.28350.00660.3559-23.94623.5264.45
131.005-0.2567-0.34331.26390.3462.31010.0835-0.15490.10440.06360.0338-0.0466-0.26990.0936-0.11990.3067-0.0139-0.03070.1843-0.02570.2794-16.47630.48511.863
141.452-0.8171-1.72491.80851.93735.5488-0.2804-0.477-0.15590.05630.21570.12240.05071.04460.00220.26860.0093-0.07190.36670.00010.34-4.73820.17110.422
151.1873-0.0949-0.1221.2154-0.77384.85470.02410.39470.2825-0.3787-0.13840.11340.02580.1590.07830.37190.0181-0.02280.48830.00480.3393-8.32116.998-23.189
160.82460.33150.36712.0643-0.60261.94370.18180.67080.3364-0.19450.062-0.3636-0.70540.63240.11260.4811-0.01040.03530.53120.12310.4739-5.20824.948-24.602
170.61850.1993-0.35960.0699-0.09520.2421-0.07750.31580.0707-0.196-0.0539-0.4525-0.07790.6474-0.09610.96530.02450.11610.79150.29490.8734-7.06732.161-34.633
181.28220.244-0.87260.8125-0.22262.4768-0.04640.71520.1113-0.4593-0.0763-0.0276-0.0572-0.1078-0.01740.5337-0.0165-0.05660.50790.08880.3554-13.23722.431-26.148
190.70190.3998-0.05421.26020.06994.6361-0.1730.73880.2311-0.6627-0.1504-0.5055-0.41610.40770.09660.56310.00090.09160.70840.05780.3795-1.44620.582-29.874
204.1018-2.1289-2.13275.40710.21984.2704-0.1480.10930.0436-0.29240.1468-0.6362-0.09020.60240.06970.3420.02270.02950.4986-0.07520.476-5.1269.8857.632
217.0382-5.3961-7.27094.17055.63087.58720.02570.1673-0.16040.1505-0.02210.21660.0166-0.1290.08080.2794-0.0599-0.04450.3185-0.04860.3502-16.01619.45613.558
223.279-1.1961-0.23462.29411.8873.0780.0995-0.45240.06060.58690.40780.8844-0.409-0.6118-0.06810.5110.04350.15690.58370.0280.5307-25.62323.43722.606
231.99986.94054.42477.9927.61128.13780.672-0.8746-0.1381-0.5512-0.50350.49660.9803-2.0689-0.26720.8746-0.0984-0.3741.23090.27820.9472-31.20617.90522.512
240.908-0.49910.43840.656-0.54213.12760.0531-0.0609-0.1294-0.0056-0.1016-0.10620.15470.540.14620.26010.0106-0.02520.44550.060.41021.2543.73232.115
252.15470.1973-0.79621.4855-0.16822.82730.2184-0.20140.0235-0.01420.04890.02550.06380.34160.22560.42390.08710.05110.68070.18380.66550.052-11.14860.605
262.86411.2881.72051.020.84271.30590.1995-0.0433-0.2538-0.11180.2948-0.02390.26540.41390.22130.64010.164-0.00070.75410.04680.733.407-20.55463.331
270.5427-0.4103-0.39680.6098-0.52032.07080.07720.0103-0.1835-0.1096-0.02710.20330.2533-0.19090.05830.2619-0.055-0.05390.28590.0480.3677-22.639-0.23731.806
281.36550.21270.66060.602-0.20131.6372-0.0766-0.2124-0.12960.01480.1424-0.0130.18970.16840.11060.29780.04660.01960.55180.18710.4706-9.5-6.60160.922
292.04461.29110.1872.24331.29762.5904-0.3447-0.55820.11670.0720.03360.52030.4754-0.2770.06320.2883-0.05960.06280.53090.25750.5641-25.104-9.47758.697
303.2448-0.67980.82260.5856-0.34732.24510.0673-0.24810.14320.1194-0.0110.03880.0431-0.0994-0.04450.2746-0.0034-0.05280.20150.02050.2884-51.854-9.559113.43
312.1841-0.44750.62423.1059-1.36394.2027-0.1124-0.18080.20110.38530.02970.081-0.3805-0.1667-0.02640.2973-0.0089-0.04270.2053-0.00570.3544-50.4331.817114.732
321.79770.0707-0.60311.6706-0.45772.0660.16060.1083-0.03450.0961-0.0578-0.0877-0.08780.05090.02750.24050.0173-0.04020.22430.02920.3234-52.052-3.63106.202
331.4438-0.5269-0.17830.74840.0982.2699-0.0086-0.26060.21390.2537-0.01250.16570.1366-0.3947-0.09640.2616-0.03750.00370.24150.02040.334-61.384-6.034128.458
346.8472-1.0345-5.78631.68120.22226.24070.4529-0.16480.27710.5268-0.52590.2858-0.323-0.2707-0.25470.5549-0.03270.04810.3927-0.07370.4732-64.4247.002131.567
351.52820.0487-0.38651.05710.12512.60290.0515-0.40940.2850.2369-0.03860.0997-0.1902-0.2311-0.10040.3075-0.0104-0.01890.3483-0.03510.3905-59.576-3.097129.483
362.02470.42090.08611.6157-0.05884.243-0.0141-0.5509-0.14870.3234-0.47970.00120.2745-0.2757-0.14930.3824-0.09680.05340.57960.03210.4612-68.852-6.882132.711
370.6315-0.42410.06151.5294-0.01132.2774-0.1091-0.08680.1483-0.01060.10540.09770.1938-0.3280.01580.2569-0.0305-0.04780.21290.0130.3059-55.781-13.677111.287
381.5760.7991-0.0651.38080.18552.4750.30730.10210.0109-0.047-0.138-0.07830.62750.13430.05290.27770.03870.00950.2163-0.01020.3409-44.079-17.954110.187
391.6067-0.1396-0.79790.9331-0.14091.5806-0.11360.2566-0.29170.0190.00310.15090.4146-0.22280.0750.3536-0.015-0.04290.2002-0.04440.3133-52.674-22.637102.149
402.56931.84240.70752.91331.87923.1056-0.42640.34330.3877-0.2941-0.03010.10370.01990.16960.09710.29670.0114-0.020.3853-0.06260.3531-41.265-14.698.11
411.4773-1.5910.13211.92211.03227.35610.13870.28610.2343-0.42170.0683-0.2701-0.52490.6110.00270.2514-0.04110.00420.37930.05470.4144-34.881-6.826112.434
420.48810.1062-0.49261.3683-0.79665.1984-0.1494-0.15070.22160.40390.00450.0697-0.28810.3353-0.03130.3782-0.0068-0.04950.2389-0.03460.3321-41.712-5.155138.956
430.92650.1946-0.1191.3438-0.2061.3828-0.0766-0.0936-0.19970.51950.057-0.2151-0.22340.16120.07330.4395-0.0245-0.090.33960.00020.3403-39.793-15.821145.883
440.8836-0.42710.95681.1884-0.53263.1480.111-0.2630.12420.33660.23590.3263-0.214-0.3249-0.08070.3547-0.0101-0.04240.2230.00260.3309-47.713-9.626137.862
451.0265-0.1370.64681.10670.14732.28060.1178-0.4601-0.06431.3296-0.3645-0.17450.27680.47460.14350.9857-0.1198-0.19360.37720.020.4299-39.019-11.709153.463
461.69590.0651-0.63071.745-0.18694.24570.0904-0.53160.210.6451-0.2907-0.1091-0.10170.9766-0.03580.5486-0.0745-0.11720.3439-0.04940.4215-34.599-6.561147.312
474.82492.9352.72886.29071.6876.2931-0.0052-0.2886-0.28170.5596-0.0883-0.4936-0.1870.62220.01260.3186-0.1177-0.00260.33080.10630.4835-38.496-0.369107.146
486.50866.14148.08985.88647.55752.0004-0.2345-0.01540.4315-0.07610.0763-0.2225-0.1329-0.21950.10.34080.12570.00860.4119-0.03750.3156-49.445-10.416102.087
493.10171.06020.36893.30251.01792.6104-0.43990.5746-0.0335-0.54710.18670.86960.3486-0.7521-0.03360.3733-0.0915-0.10480.48090.00690.581-59.397-14.97493.378
503.8586-6.2927-0.99961.99945.72716.2750.39210.67030.0974-0.3231-0.56820.0989-0.9017-1.2725-0.0110.1818-0.0521-0.25381.2312-0.1020.6593-64.296-9.20893.412
511.23630.3394-0.91370.6899-0.31673.03240.17420.01380.14610.0755-0.1317-0.1412-0.01790.57520.00960.23210.0204-0.01240.40410.1050.3712-32.9943.07884.729
520.31390.4711-0.47361.156-1.98364.21380.1421-0.1284-0.1312-0.09770.15960.07130.23010.2445-0.02430.3412-0.0428-0.04470.60830.12540.4418-24.75210.51563.187
534.7032-0.23631.12362.73-0.27443.98770.064-0.37820.05750.02890.1997-0.0834-0.2513-0.20570.00480.3510.02790.03560.40470.1020.3778-33.38320.36451.612
542.7695-0.9380.05363.4754-0.5463.87450.2831-0.51350.2605-0.2624-0.06110.4339-0.41380.2374-0.08690.416-0.12280.02140.48970.03360.5038-33.9516.1158.204
551.95311.3183-1.29311.8759-0.00153.30770.1927-0.01460.26480.1276-0.2282-0.0695-0.3805-0.1837-0.13960.4442-0.0275-0.02470.47890.03530.4613-28.94724.0352.595
560.82840.8294-0.42581.14-0.70451.8480.11220.15440.27120.0786-0.02870.1185-0.256-0.2953-0.13320.31570.0960.01770.41880.05120.4176-56.2546.30484.712
570.35260.04250.20340.2613-0.78392.59270.01580.14130.41590.22940.0833-0.1702-0.6947-0.3755-0.12220.39080.16060.01830.40910.15060.421-54.83615.53872.472
581.20970.0451-0.3760.8385-0.34861.4896-0.02350.0275-0.0501-0.03150.070.1472-0.2311-0.0813-0.12740.23120.01370.00790.35430.12740.3563-41.28814.31951.777
591.54080.42130.03171.96620.00963.0778-0.0547-0.15030.31990.17710.27260.1882-0.31750.1106-0.0870.25750.07150.00880.45520.09510.4378-44.18616.32660.753
601.3044-0.4734-0.58241.15240.6262.1244-0.0924-0.1012-0.13370.00730.16620.2722-0.2042-0.4184-0.09650.23210.0362-0.02950.52150.16890.4247-50.07512.97852.059
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 0 through 18 )A0 - 18
2X-RAY DIFFRACTION2chain 'A' and (resid 19 through 35 )A19 - 35
3X-RAY DIFFRACTION3chain 'A' and (resid 36 through 45 )A36 - 45
4X-RAY DIFFRACTION4chain 'A' and (resid 46 through 55 )A46 - 55
5X-RAY DIFFRACTION5chain 'A' and (resid 56 through 76 )A56 - 76
6X-RAY DIFFRACTION6chain 'A' and (resid 77 through 87 )A77 - 87
7X-RAY DIFFRACTION7chain 'A' and (resid 88 through 101 )A88 - 101
8X-RAY DIFFRACTION8chain 'A' and (resid 102 through 123 )A102 - 123
9X-RAY DIFFRACTION9chain 'A' and (resid 124 through 134 )A124 - 134
10X-RAY DIFFRACTION10chain 'A' and (resid 135 through 146 )A135 - 146
11X-RAY DIFFRACTION11chain 'A' and (resid 147 through 182 )A147 - 182
12X-RAY DIFFRACTION12chain 'C' and (resid 15 through 32 )C15 - 32
13X-RAY DIFFRACTION13chain 'C' and (resid 33 through 78 )C33 - 78
14X-RAY DIFFRACTION14chain 'C' and (resid 79 through 102)C79 - 102
15X-RAY DIFFRACTION15chain 'C' and (resid 103 through 136 )C103 - 136
16X-RAY DIFFRACTION16chain 'C' and (resid 137 through 147 )C137 - 147
17X-RAY DIFFRACTION17chain 'C' and (resid 148 through 158 )C148 - 158
18X-RAY DIFFRACTION18chain 'C' and (resid 159 through 183 )C159 - 183
19X-RAY DIFFRACTION19chain 'C' and (resid 184 through 204 )C184 - 204
20X-RAY DIFFRACTION20chain 'C' and (resid -2 through 2 )C-2 - 2
21X-RAY DIFFRACTION21chain 'C' and (resid 3 through 7 )C3 - 7
22X-RAY DIFFRACTION22chain 'C' and (resid 8 through 12 )C8 - 12
23X-RAY DIFFRACTION23chain 'C' and (resid 13 through 14 )C13 - 14
24X-RAY DIFFRACTION24chain 'D' and (resid 1 through 133 )D1 - 133
25X-RAY DIFFRACTION25chain 'D' and (resid 134 through 190 )D134 - 190
26X-RAY DIFFRACTION26chain 'D' and (resid 191 through 218 )D191 - 218
27X-RAY DIFFRACTION27chain 'E' and (resid 3 through 138 )E3 - 138
28X-RAY DIFFRACTION28chain 'E' and (resid 139 through 229 )E139 - 229
29X-RAY DIFFRACTION29chain 'E' and (resid 230 through 259 )E230 - 259
30X-RAY DIFFRACTION30chain 'F' and (resid 0 through 26 )F0 - 26
31X-RAY DIFFRACTION31chain 'F' and (resid 27 through 45 )F27 - 45
32X-RAY DIFFRACTION32chain 'F' and (resid 46 through 76 )F46 - 76
33X-RAY DIFFRACTION33chain 'F' and (resid 77 through 123 )F77 - 123
34X-RAY DIFFRACTION34chain 'F' and (resid 124 through 134 )F124 - 134
35X-RAY DIFFRACTION35chain 'F' and (resid 135 through 166 )F135 - 166
36X-RAY DIFFRACTION36chain 'F' and (resid 167 through 180 )F167 - 180
37X-RAY DIFFRACTION37chain 'H' and (resid 17 through 32 )H17 - 32
38X-RAY DIFFRACTION38chain 'H' and (resid 33 through 46 )H33 - 46
39X-RAY DIFFRACTION39chain 'H' and (resid 47 through 78 )H47 - 78
40X-RAY DIFFRACTION40chain 'H' and (resid 79 through 91 )H79 - 91
41X-RAY DIFFRACTION41chain 'H' and (resid 92 through 102 )H92 - 102
42X-RAY DIFFRACTION42chain 'H' and (resid 103 through 136 )H103 - 136
43X-RAY DIFFRACTION43chain 'H' and (resid 137 through 158 )H137 - 158
44X-RAY DIFFRACTION44chain 'H' and (resid 159 through 177 )H159 - 177
45X-RAY DIFFRACTION45chain 'H' and (resid 178 through 191 )H178 - 191
46X-RAY DIFFRACTION46chain 'H' and (resid 192 through 204 )H192 - 204
47X-RAY DIFFRACTION47chain 'H' and (resid -2 through 2 )H-2 - 2
48X-RAY DIFFRACTION48chain 'H' and (resid 3 through 7 )H3 - 7
49X-RAY DIFFRACTION49chain 'H' and (resid 8 through 12 )H8 - 12
50X-RAY DIFFRACTION50chain 'H' and (resid 13 through 14 )H13 - 14
51X-RAY DIFFRACTION51chain 'I' and (resid 2 through 119 )I2 - 119
52X-RAY DIFFRACTION52chain 'I' and (resid 120 through 133 )I120 - 133
53X-RAY DIFFRACTION53chain 'I' and (resid 134 through 162 )I134 - 162
54X-RAY DIFFRACTION54chain 'I' and (resid 163 through 182 )I163 - 182
55X-RAY DIFFRACTION55chain 'I' and (resid 183 through 217 )I183 - 217
56X-RAY DIFFRACTION56chain 'J' and (resid 3 through 117 )J3 - 117
57X-RAY DIFFRACTION57chain 'J' and (resid 118 through 138 )J118 - 138
58X-RAY DIFFRACTION58chain 'J' and (resid 139 through 176 )J139 - 176
59X-RAY DIFFRACTION59chain 'J' and (resid 177 through 202 )J177 - 202
60X-RAY DIFFRACTION60chain 'J' and (resid 203 through 259 )J203 - 259

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