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- PDB-8cme: Human Leukocyte Antigen class II allotype DR1 presenting SARS-CoV... -

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Basic information

Entry
Database: PDB / ID: 8cme
TitleHuman Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Membrane peptide M176-190
Components
  • HLA class II histocompatibility antigen, DR alpha chain
  • Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
  • Membrane protein
KeywordsIMMUNE SYSTEM / HLA-II / HLA-DR / HLA-DR1 / human leukocyte antigen / major histocompatibility complex / major histocompatibility complex class 2 / SARS-CoV-2 / coronavirus / COVID-19 / Membrane
Function / homology
Function and homology information


Maturation of protein M / SARS-CoV-2 modulates autophagy / myeloid dendritic cell antigen processing and presentation / antigen processing and presentation of endogenous peptide antigen via MHC class II / autolysosome membrane / regulation of T-helper cell differentiation / positive regulation of CD4-positive, CD25-positive, alpha-beta regulatory T cell differentiation / MHC class II receptor activity / positive regulation of CD4-positive, alpha-beta T cell activation / antigen processing and presentation of peptide or polysaccharide antigen via MHC class II ...Maturation of protein M / SARS-CoV-2 modulates autophagy / myeloid dendritic cell antigen processing and presentation / antigen processing and presentation of endogenous peptide antigen via MHC class II / autolysosome membrane / regulation of T-helper cell differentiation / positive regulation of CD4-positive, CD25-positive, alpha-beta regulatory T cell differentiation / MHC class II receptor activity / positive regulation of CD4-positive, alpha-beta T cell activation / antigen processing and presentation of peptide or polysaccharide antigen via MHC class II / positive regulation of memory T cell differentiation / transport vesicle membrane / Translocation of ZAP-70 to Immunological synapse / Phosphorylation of CD3 and TCR zeta chains / polysaccharide binding / host cell Golgi membrane / Generation of second messenger molecules / immunological synapse / Co-inhibition by PD-1 / CD28 dependent PI3K/Akt signaling / SARS-CoV-2 targets host intracellular signalling and regulatory pathways / T cell receptor binding / symbiont-mediated suppression of host cytoplasmic pattern recognition receptor signaling pathway via inhibition of MAVS activity / MHC class II antigen presentation / protein sequestering activity / trans-Golgi network membrane / VEGFR2 mediated vascular permeability / lumenal side of endoplasmic reticulum membrane / peptide antigen assembly with MHC class II protein complex / MHC class II protein complex / clathrin-coated endocytic vesicle membrane / ER to Golgi transport vesicle membrane / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / positive regulation of T cell activation / peptide antigen binding / positive regulation of T cell mediated cytotoxicity / cognition / Interferon gamma signaling / MHC class II protein complex binding / endocytic vesicle membrane / late endosome membrane / Downstream TCR signaling / PIP3 activates AKT signaling / TRAF3-dependent IRF activation pathway / early endosome membrane / Translation of Structural Proteins / Virion Assembly and Release / adaptive immune response / Induction of Cell-Cell Fusion / structural constituent of virion / Attachment and Entry / lysosome / immune response / Golgi membrane / lysosomal membrane / viral envelope / SARS-CoV-2 activates/modulates innate and adaptive immune responses / virion membrane / cell surface / extracellular exosome / identical protein binding / plasma membrane
Similarity search - Function
M matrix/glycoprotein, SARS-CoV-like / M matrix/glycoprotein, coronavirus / Coronavirus M matrix/glycoprotein / Coronavirus membrane (Cov-M) protein profile. / 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 / : ...M matrix/glycoprotein, SARS-CoV-like / M matrix/glycoprotein, coronavirus / Coronavirus M matrix/glycoprotein / Coronavirus membrane (Cov-M) protein profile. / 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
HLA class II histocompatibility antigen, DR alpha chain / Membrane protein
Similarity search - Component
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.26 Å
AuthorsMacLachlan, B.J. / Mason, G.H. / Sourfield, D.O. / Godkin, A.J. / Rizkallah, P.J.
Funding support United Kingdom, 1items
OrganizationGrant numberCountry
Other government United Kingdom
CitationJournal: Cell Rep / Year: 2023
Title: Structural definition of HLA class II-presented SARS-CoV-2 epitopes reveals a mechanism to escape pre-existing CD4 + T cell immunity.
Authors: Chen, Y. / Mason, G.H. / Scourfield, D.O. / Greenshields-Watson, A. / Haigh, T.A. / Sewell, A.K. / Long, H.M. / Gallimore, A.M. / Rizkallah, P. / MacLachlan, B.J. / Godkin, A.
History
DepositionFeb 19, 2023Deposition site: PDBE / Processing site: PDBE
Revision 1.0Jul 26, 2023Provider: repository / Type: Initial release
Revision 1.1Aug 2, 2023Group: Database references / Refinement description / Category: citation / struct_ncs_dom_lim
Item: _citation.page_first / _citation.page_last ..._citation.page_first / _citation.page_last / _citation.pdbx_database_id_PubMed / _citation.title / _struct_ncs_dom_lim.beg_auth_asym_id / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_auth_seq_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_asym_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_auth_seq_id / _struct_ncs_dom_lim.end_label_seq_id
Revision 1.2Oct 23, 2024Group: Data collection / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_entry_details / pdbx_modification_feature
Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: HLA class II histocompatibility antigen, DR alpha chain
B: Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
C: Membrane protein
D: HLA class II histocompatibility antigen, DR alpha chain
E: Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
F: Membrane protein
G: HLA class II histocompatibility antigen, DR alpha chain
H: Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
I: Membrane protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)136,53212
Polymers136,2129
Non-polymers3193
Water1,60389
1
A: HLA class II histocompatibility antigen, DR alpha chain
B: Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
C: Membrane protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,6615
Polymers45,4043
Non-polymers2572
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: HLA class II histocompatibility antigen, DR alpha chain
E: Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
F: Membrane protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,4664
Polymers45,4043
Non-polymers621
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
G: HLA class II histocompatibility antigen, DR alpha chain
H: Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
I: Membrane protein


Theoretical massNumber of molelcules
Total (without water)45,4043
Polymers45,4043
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)113.374, 156.766, 165.454
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number20
Space group name H-MC2221
Space group name HallC2c2
Symmetry operation#1: x,y,z
#2: x,-y,-z
#3: -x,y,-z+1/2
#4: -x,-y,z+1/2
#5: x+1/2,y+1/2,z
#6: x+1/2,-y+1/2,-z
#7: -x+1/2,y+1/2,-z+1/2
#8: -x+1/2,-y+1/2,z+1/2
Components on special symmetry positions
IDModelComponents
11C-102-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 5 through 45 or resid 48...
d_2ens_1(chain "D" and (resid 5 through 45 or resid 48...
d_3ens_1(chain "G" and (resid 5 through 45 or resid 48...
d_1ens_2(chain "B" and (resid 1 through 22 or resid 24...
d_2ens_2(chain "E" and (resid 1 through 22 or resid 24...
d_3ens_2(chain "H" and (resid 1 through 22 or resid 24...
d_1ens_3(chain "C" and (resid 1 through 10 or resid 12 through 14))
d_2ens_3(chain "F" and (resid 1 through 10 or resid 12 through 14))
d_3ens_3(chain "I" and (resid 1 through 10 or resid 12 through 14))

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
d_11ens_1HISHISLEULEUAA5 - 456 - 46
d_12ens_1PHEPHEGLYGLYAA48 - 4949 - 50
d_13ens_1PHEPHETHRTHRAA51 - 9352 - 94
d_14ens_1SERSERLEULEUAA95 - 9996 - 100
d_15ens_1PROPROCYSCYSAA102 - 107103 - 108
d_16ens_1ILEILEGLYGLYAA109 - 125110 - 126
d_17ens_1PROPROASPASPAA127 - 181128 - 182
d_21ens_1HISHISLEULEUDD5 - 456 - 46
d_22ens_1PHEPHEGLYGLYDD48 - 4949 - 50
d_23ens_1PHEPHETHRTHRDD51 - 9352 - 94
d_24ens_1SERSERLEULEUDD95 - 9996 - 100
d_25ens_1PROPROCYSCYSDD102 - 107103 - 108
d_26ens_1ILEILEGLYGLYDD109 - 125110 - 126
d_27ens_1PROPROASPASPDD127 - 181128 - 182
d_31ens_1HISHISLEULEUGG5 - 456 - 46
d_32ens_1PHEPHEGLYGLYGG48 - 4949 - 50
d_33ens_1PHEPHETHRTHRGG51 - 9352 - 94
d_34ens_1SERSERLEULEUGG95 - 9996 - 100
d_35ens_1PROPROCYSCYSGG102 - 107103 - 108
d_36ens_1ILEILEGLYGLYGG109 - 125110 - 126
d_37ens_1PROPROASPASPGG127 - 181128 - 182
d_11ens_2GLYGLYGLUGLUBB1 - 225 - 26
d_12ens_2VALVALGLNGLNBB24 - 3428 - 38
d_13ens_2GLUGLUTHRTHRBB36 - 5140 - 55
d_14ens_2LEULEUGLNGLNBB53 - 6457 - 68
d_15ens_2ASPASPVALVALBB66 - 9170 - 95
d_16ens_2ARGARGPROPROBB93 - 9797 - 101
d_17ens_2VALVALTHRTHRBB99 - 106103 - 110
d_18ens_2PROPROGLNGLNBB108 - 110112 - 114
d_19ens_2HISHISILEILEBB112 - 127116 - 131
d_110ens_2VALVALGLUGLUBB129 - 137133 - 141
d_111ens_2LYSLYSPROPROBB139 - 165143 - 169
d_112ens_2SERSERCYSCYSBB167 - 173171 - 177
d_113ens_2VALVALTRPTRPBB175 - 188179 - 192
d_114ens_2ALAALAALAALABB190194
d_21ens_2GLYGLYGLUGLUEE1 - 225 - 26
d_22ens_2VALVALGLNGLNEE24 - 3428 - 38
d_23ens_2GLUGLUTHRTHREE36 - 5140 - 55
d_24ens_2LEULEUGLNGLNEE53 - 6457 - 68
d_25ens_2ASPASPVALVALEE66 - 9170 - 95
d_26ens_2ARGARGPROPROEE93 - 9797 - 101
d_27ens_2VALVALTHRTHREE99 - 106103 - 110
d_28ens_2PROPROGLNGLNEE108 - 110112 - 114
d_29ens_2HISHISILEILEEE112 - 127116 - 131
d_210ens_2VALVALGLUGLUEE129 - 137133 - 141
d_211ens_2LYSLYSPROPROEE139 - 165143 - 169
d_212ens_2SERSERCYSCYSEE167 - 173171 - 177
d_213ens_2VALVALTRPTRPEE175 - 188179 - 192
d_214ens_2ALAALAALAALAEE190194
d_31ens_2GLYGLYGLUGLUHH1 - 225 - 26
d_32ens_2VALVALGLNGLNHH24 - 3428 - 38
d_33ens_2GLUGLUTHRTHRHH36 - 5140 - 55
d_34ens_2LEULEUGLNGLNHH53 - 6457 - 68
d_35ens_2ASPASPVALVALHH66 - 9170 - 95
d_36ens_2ARGARGPROPROHH93 - 9797 - 101
d_37ens_2VALVALTHRTHRHH99 - 106103 - 110
d_38ens_2PROPROGLNGLNHH108 - 110112 - 114
d_39ens_2HISHISILEILEHH112 - 127116 - 131
d_310ens_2VALVALGLUGLUHH129 - 137133 - 141
d_311ens_2LYSLYSPROPROHH139 - 165143 - 169
d_312ens_2SERSERCYSCYSHH167 - 173171 - 177
d_313ens_2VALVALTRPTRPHH175 - 188179 - 192
d_314ens_2ALAALAALAALAHH190194
d_11ens_3LEULEUGLNGLNCC1 - 101 - 10
d_12ens_3VALVALGLYGLYCC12 - 1412 - 14
d_21ens_3LEULEUGLNGLNFF1 - 101 - 10
d_22ens_3VALVALGLYGLYFF12 - 1412 - 14
d_31ens_3LEULEUGLNGLNII1 - 101 - 10
d_32ens_3VALVALGLYGLYII12 - 1412 - 14

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(-0.317943607386, 0.945634108962, 0.0684689308394), (0.94444596027, 0.322230546086, -0.0647248275238), (-0.0832687855775, 0.044086359985, -0.995551456335)-34.4544032584, -34.9627124547, -52.1702946145
2given(0.783358103363, 0.610344023449, -0.117602104299), (0.602032957475, -0.792095169526, -0.100705315294), (-0.154616946061, 0.00808798213105, -0.987941387197)-23.9421762677, 64.832292334, -18.1929277992
3given(-0.328394366062, 0.941684891305, 0.0733941811558), (0.941349533047, 0.332677279573, -0.0564524958448), (-0.0775770389369, 0.0505508965738, -0.995703977036)-33.2292163377, -35.2377881116, -53.260593559
4given(0.792407618497, 0.601480038179, -0.101547672652), (0.595566340146, -0.79886232317, -0.0843784516616), (-0.131874564014, 0.00638375218218, -0.991245856019)-23.4407666848, 66.3058770428, -20.0366696078
5given(-0.314227441516, 0.948668706044, 0.035899877036), (0.938308271519, 0.316101448679, -0.140205070318), (-0.144356165778, -0.0103711289642, -0.98947144329)-36.0155047134, -36.3381301502, -43.4590127076
6given(0.78120004246, 0.594854987693, -0.189404427816), (0.592040685374, -0.802174764325, -0.0774820904524), (-0.198026060208, -0.0516061149061, -0.978837314564)-24.9347175252, 67.0645197239, -10.2431221807

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Components

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Protein , 2 types, 6 molecules ADGBEH

#1: Protein HLA class II histocompatibility antigen, DR alpha chain / MHC class II antigen DRA


Mass: 21287.102 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-DRA, HLA-DRA1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P01903
#2: Protein Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)


Mass: 22487.186 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli BL21(DE3) (bacteria)

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Protein/peptide , 1 types, 3 molecules CFI

#3: Protein/peptide Membrane protein / M / E1 glycoprotein / Matrix glycoprotein / Membrane glycoprotein


Mass: 1629.814 Da / Num. of mol.: 3 / Source method: obtained synthetically
Source: (synth.) Severe acute respiratory syndrome coronavirus 2
References: UniProt: P0DTC5

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Non-polymers , 3 types, 92 molecules

#4: Chemical ChemComp-MES / 2-(N-MORPHOLINO)-ETHANESULFONIC ACID


Mass: 195.237 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H13NO4S / Comment: pH buffer*YM
#5: Chemical ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H6O2
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 89 / 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: 2.7 Å3/Da / Density % sol: 54.42 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5 / Details: 0.1 M MES pH 5.0, 20 % PEG3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795 Å
DetectorType: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Jan 28, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.26→47.29 Å / Num. obs: 69030 / % possible obs: 99.81 % / Redundancy: 13.7 % / Biso Wilson estimate: 62.91 Å2 / CC1/2: 0.998 / CC star: 1 / Rmerge(I) obs: 0.0996 / Rpim(I) all: 0.0279 / Rrim(I) all: 0.104 / Net I/σ(I): 16.05
Reflection shellResolution: 2.26→2.34 Å / Rmerge(I) obs: 3.099 / Mean I/σ(I) obs: 0.5 / Num. unique obs: 6779 / CC1/2: 0.378 / CC star: 0.741 / Rpim(I) all: 0.867 / Rrim(I) all: 3.219 / % possible all: 98.96

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Processing

Software
NameVersionClassification
DIALSdata scaling
DIALSdata reduction
PHASERphasing
PHENIX1.19.2-4158refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.26→47.28 Å / SU ML: 0.4203 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.872
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2401 3407 4.94 %
Rwork0.198 65570 -
obs0.2001 68977 99.78 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 74.35 Å2
Refinement stepCycle: LAST / Resolution: 2.26→47.28 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9520 0 20 89 9629
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00469827
X-RAY DIFFRACTIONf_angle_d0.788113365
X-RAY DIFFRACTIONf_chiral_restr0.05121424
X-RAY DIFFRACTIONf_plane_restr0.00691753
X-RAY DIFFRACTIONf_dihedral_angle_d13.5033613
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.693843788776
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.554098522297
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.796877590522
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.934620605633
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.631271181572
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS0.71170316758
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.26-2.290.43791180.41412606X-RAY DIFFRACTION96.66
2.29-2.330.40051460.37662707X-RAY DIFFRACTION99.79
2.33-2.360.36331490.34612743X-RAY DIFFRACTION99.86
2.36-2.40.3591400.33712689X-RAY DIFFRACTION99.82
2.4-2.440.28881320.30482690X-RAY DIFFRACTION99.89
2.44-2.490.3581500.29042712X-RAY DIFFRACTION99.93
2.49-2.530.31271360.28452714X-RAY DIFFRACTION99.89
2.53-2.590.29991270.27442714X-RAY DIFFRACTION99.89
2.59-2.640.33051440.28452698X-RAY DIFFRACTION99.96
2.64-2.70.30621360.28452746X-RAY DIFFRACTION99.97
2.7-2.770.33491360.28562732X-RAY DIFFRACTION99.97
2.77-2.850.31091360.28112746X-RAY DIFFRACTION99.97
2.85-2.930.31531550.26762702X-RAY DIFFRACTION99.93
2.93-3.020.34351480.26912714X-RAY DIFFRACTION100
3.02-3.130.30571500.26032718X-RAY DIFFRACTION99.93
3.13-3.260.28581350.23442730X-RAY DIFFRACTION100
3.26-3.410.26251670.24232712X-RAY DIFFRACTION100
3.41-3.590.27441510.21072746X-RAY DIFFRACTION100
3.59-3.810.21831380.18732734X-RAY DIFFRACTION100
3.81-4.10.21131290.17742765X-RAY DIFFRACTION100
4.1-4.520.18261490.14052758X-RAY DIFFRACTION100
4.52-5.170.17591370.13332801X-RAY DIFFRACTION100
5.17-6.510.19051460.15622806X-RAY DIFFRACTION100
6.51-47.280.2021520.15172887X-RAY DIFFRACTION99.28
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)
17.86941576419-5.28737029968-3.699738056243.895169320013.613647157916.75765076048-0.497395713198-0.365367586958-0.1448773007180.8756206916160.1883606558320.1486387563280.565756435292-0.05434309960230.2592546731430.679612134772-0.1077456573650.01168720630210.3863032862280.1016421281930.4518926042467.557163746275.4440980207-23.2317818058
24.5011883231-1.702389916550.3059812573864.79815956844-0.5879009986992.461427189540.2356657170890.439023234224-0.0751318495056-0.69154773099-0.279855810059-0.3310820592820.1736165876240.2296266099610.03995055235530.537930723174-0.0366345878351-0.03175851988740.4584418920510.04966500362340.39515401602169.458256067969.8184253383-33.7467020529
36.825351427232.6025793818-0.2200078409291.725434087151.168329851682.09841547928-0.256727571455-0.4298647477540.3715020198570.0906603638129-0.03301751234150.609740342662-0.176917948585-0.2549621580340.3248134221140.626511979108-0.174683373969-0.09735109013010.5089895037290.08728372008110.59847016733242.81520198160.2552884867-22.7246938099
44.582143062280.473463130061-0.2111197805992.12218897841-0.4335212645960.0657472959145-0.02224637095110.2400119868910.0958843082066-0.220322628657-0.0313314134418-0.03815592362890.1285710316-0.09657080328720.004128079429320.613471142437-0.102156369745-0.07361993545720.513174941610.1078273340810.45915265069356.028224705259.6817788937-28.0637924536
57.386684167571.27174760355-0.9196420647631.43468439656-0.4383079606391.995367717730.226448788914-0.348397871409-1.2867919276-0.306524226052-0.1421054307920.02049816754190.522135244141-0.188835796215-0.09081627194430.710913939399-0.112454000614-0.1373451096410.4913897916360.1231025910640.60014328066950.385552209450.3479663206-24.9273789037
62.95985044983-1.74032299321-1.38764909015.286097102881.744216704453.312454839570.0785774949932-0.09038651084020.0324603443980.109999241114-0.347975245629-0.6737903985150.05177484174550.3875057880020.2651405458490.522382968138-0.0628484879687-0.1186430343670.5937878219660.1380742341160.56070054115679.291912562173.1342774664-22.9272035899
75.357123431061.62213909264-1.027215145112.89476281203-1.28886565761.854586853450.1347615433780.3060368743240.09828725499650.2859966139680.0113249403964-0.0682568643571-0.144579986944-0.163626970191-0.1588212399350.532290039757-0.058596214235-0.1339500258040.36848782338-0.06498872902310.30861953870656.867940600677.9434883676-20.179499763
86.66166000731.49121609813-3.771221011052.9979321756-2.710748303315.768251605890.34903710361-0.4563190190420.1218709246680.3809497996270.03719085180330.458871908278-0.400058365249-0.143450548527-0.357633928160.510200572145-0.100998338503-0.07478560156030.4785254501740.05064523922280.54552166951440.695748952770.5842982831-8.14359535753
95.22294877498-5.322050585446.644436666375.68598161866-7.173997810668.063027737071.173998608372.81100671701-0.311280363522-1.28732781791-1.42155194492-0.2963668619720.1401457598880.842956030173-0.096473849730.604490192114-0.05793812236810.01792649960760.578475560697-0.02904814625080.65266793661476.24042330478.9911944097-34.7843602942
100.1065030705540.524715270427-0.3183566494271.086826718980.0640317567392-0.132548033851-0.12033158607-0.0384272184210.125029107369-0.3029620892670.1497428954690.236762569053-0.2752232716560.0908829306367-0.01197545734280.64702471986-0.165772242399-0.2389208488960.6170735007850.1336913442440.7737112699819.5463594476854.8022266707-26.7164201157
114.62441480009-1.7077205853-5.088246080716.926794821452.881498651975.85493613016-0.207360214448-0.4628975862970.01500430891590.3330834629240.225838721344-0.1131729509760.3366828882820.0560493881522-0.01809434817480.591601476524-0.113970394606-0.2352193058420.5896145384020.146643315920.52173482597316.513970242148.6090144813-17.9347853979
121.605532671751.185998344250.3236880803576.237212660140.7703174720941.73309698014-0.1460975033420.04831609864860.619168312602-0.288507766991-0.006540487163220.890072233351-0.426500157476-0.2167897175190.04889350988140.518626274121-0.077723607154-0.172812226620.5331757958190.1286578156220.6084934155531.303480306351.053905512-26.3248726771
131.987486992410.647630211820.9905672942175.282718701470.342505071261.13902093136-0.07000210126780.1082739548280.2914698325670.161496581378-0.1164201015050.116715386766-0.06800752547450.08830152479210.1584933383570.509871300267-0.121892411696-0.1385090564620.5646268693130.0864440411370.419251679669-0.18650783440235.8440230964-27.3613970569
146.999963528970.566558765188-1.829408886581.127600180430.2456797125441.81446872832-0.08394313535610.4635452314340.581288218682-0.3811297430060.08121750555980.50397927805-0.130361546888-0.114818507272-0.0405176894680.779533345068-0.15360150696-0.2994146363280.6384768065220.2692334757370.8234853230428.2325733663959.0700644805-31.278727629
153.017763023612.89332129855-1.937757222645.16077387619-2.930263787224.05590807729-0.4117566437420.6828564202430.861482087405-0.6338960061540.4599932108570.8289044700560.261918771117-0.489983680317-0.09761088479870.913418552136-0.21985536879-0.4191408292380.8039982027080.4216153122181.023527389528.3300905552867.8343114776-36.5956243797
163.612917278293.86021682681-3.243523238757.69848777421-2.245436374963.485601800420.222559893113-0.04329152154911.424944081660.0385980502231-0.1660644947581.81386814145-0.890519811056-0.801785951163-0.4521760846110.9265770715920.00346845897039-0.2047685577750.8424548138720.3904672710391.604455347434.0533074984675.3566938832-32.3550266135
172.76539268198-3.81276959328-0.1466422821786.96750463026-1.02867279291.24480479961-0.173677064679-0.2322908346480.9521132824280.6806702594310.358230613238-0.32689917269-0.6967409309450.0817092471526-0.1198646538620.859661107711-0.254735546722-0.2175879481130.682000987090.1862465705881.0506027963219.389660551472.0128529626-28.4392214561
181.357304116610.6610718296821.296531342096.232731983993.539081264162.36015281212-0.1096932811180.296821580621-0.0551510261883-0.124928069550.27980464639-0.0623034397705-0.05143843517720.285774260389-0.2252136166420.53092781543-0.157495584452-0.1145469645710.5804815600650.1819617931150.47094717662919.027520189532.5052805892-37.1331499539
192.97906836985-1.85405563126-1.690765399354.881738334615.475468303095.188760565880.7613781172340.373196836129-0.0244713950563-0.413694803806-0.273121676576-0.969283836575-0.5628161547160.664204838038-0.5150191850360.6226051823-0.107987032013-0.06613196263080.8920725669230.05210105603570.67822662363221.792297619531.8314453503-45.1024362105
202.267766031770.6875959332741.006822346743.410044486972.995174235184.934740709910.09887405863880.035395027583-0.120230368172-0.287025835435-0.406104893792-0.0376443028304-0.3541945845160.111012465590.1715317767750.577671352967-0.0601197296111-0.1399354531020.6687591042210.09493070153990.52363960093815.415603354730.6786204122-44.2462006537
216.67792009221.207227882812.835365518063.810279497985.417164712892.672537079050.1606955386720.446635722672-0.40814341032-0.8899307997740.388097358885-0.9827428082-0.3772246411751.02911755348-0.5916231582460.604545484569-0.06454091291-0.04500260509170.6238851927590.00726925153930.59188011158624.075552837122.5021088203-45.6086211837
223.82203002331.135806561490.2421636170161.999842128931.796011541663.653006889410.111866340192-0.6646980764110.267432604720.762558885285-0.05039782656570.800034639307-0.243703058738-0.06357794112060.07070491203980.814362998969-0.330138566181-0.1046188311970.7437344515390.05615692180190.87796087457414.052961537364.9249981395-20.7409475793
236.13417228403-1.889549081990.1681548234985.22853930609-1.246693264391.59481099102-0.03373378963380.509338424256-0.00934414363312-0.3978927275740.477802911436-0.5884368200450.3871089108360.458163207668-0.2844672017650.4891241115690.02714444914130.07797646541260.5444705288050.1655438577680.52268805791878.248907659348.4180989586-5.62639439358
242.139002503812.519214999770.1214563499269.264621941041.101220633590.229653255913-0.0556515025621-0.2477267245980.009149947305290.2637540123250.1393917554120.771598172236-0.1227478544720.0158095712843-0.1329321536230.5879686844460.06038616448260.02142783212920.6418126850670.1333077419120.53228528453874.011198473950.50502881016.60846825852
259.075225062875.59021585837-0.3699133068613.91221232721-1.908972906264.15811226705-0.137958864175-0.553438241864-0.1080249412810.8925435923890.352295669990.207358223883-0.472543437979-0.736996513587-0.3996110705730.7474014852780.1953480823270.05755041313150.7738439464780.2188680556960.52001606914174.473234080237.60331426329.42061362725
267.964711628160.819651430121.852819985795.91598803195-0.2757918897313.44183691981-0.0754742872244-0.3787790501760.8945809251610.205201943484-0.0519913457307-0.749357695971-0.2015782978740.2700927907780.1453405832910.38662063010.0542380850670.07951363210180.4723583047130.02006708965340.47214834071281.145618498565.4765989281.60379241174
275.948685562520.0319589294091-0.302836912530.3494436519220.321064539191.611122511660.141728705779-0.585793127645-0.56901575-0.00196103270359-0.0905850548979-0.01457742918930.502233346901-0.220393255707-0.04919534942090.54142541636-0.0330173518094-0.07455748699860.5880749383630.2085006977970.544135136657.719114397652.40481190860.528082804289
283.889282074634.64482566777-0.9419138330649.287924374070.04133417105841.903996185920.172814104593-0.6134689422580.479144956677-0.133582848649-0.2242891307181.0569045535-0.0183804221147-0.3572907021140.02144061716890.4605604863230.0300052117969-0.04780570388640.5983375225310.1624588262810.64904804012449.027302363857.2835232571-0.701492260802
293.70150306401-2.59465246663-1.45117482613.006834260671.239386058192.58479888715-0.176226769444-0.220700919553-0.01326068083910.08952178712760.0883805587917-0.09256461962530.2884375715450.484633357360.196437227260.5404342086120.0229027673830.04438058321890.6448441305620.1670194736870.51084855992180.077410288354.6955529336-5.25353662249
304.42422967523-1.82616985801-0.5839434337322.51766254671.675362082181.234885029850.03217128350920.2844880565720.707570587449-0.4707807996160.0967746068657-0.559153398147-0.05622790523210.350685006828-0.07627008304710.6713252658940.03949672785820.1470133134510.6689067253290.2262301690020.74010154522390.849898242759.6168523015-9.63499311682
313.49325212160.6040015177350.7693448415911.98231137068-0.747950970861.950024827540.280687268309-0.369997856738-0.532975696704-0.218729966535-0.0818742989913-0.2226076150050.381903034726-0.0319822711687-0.2521970462420.6410502192040.08516081275320.07452561046540.4443382217420.03474971138330.49772529588471.184116155239.4058363535-6.67286995986
324.57461988549-1.458419919573.651238312242.61319409523-1.73770770815.377463295910.3716868783110.0659497526336-0.960129505558-0.4416067799350.07366577927210.3428330704590.933292609789-0.112345499102-0.4566512330890.629964159154-0.0914084283922-0.07125028252470.5969954823090.1538632976530.75385688316852.620502835135.1157098761-16.7398358043
338.686888809278.11707747301-1.109572890288.238019260560.567905886534.639381509450.0744256809809-0.3398696126920.376475850850.9091927341130.3219703258690.2454541115410.0005767588046780.274345527221-0.3666572106010.5973223733770.183440396012-0.005570437172860.8088825665820.1092964263680.68739727602588.095250651151.57550843394.20423931904
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 1 through 14 )AA1 - 141 - 14
22chain 'A' and (resid 15 through 87 )AA15 - 8715 - 87
33chain 'A' and (resid 88 through 101 )AA88 - 10188 - 101
44chain 'A' and (resid 102 through 154 )AA102 - 154102 - 154
55chain 'A' and (resid 155 through 182 )AA155 - 182155 - 182
66chain 'B' and (resid 0 through 64 )BB0 - 641 - 65
77chain 'B' and (resid 65 through 111 )BB65 - 11166 - 112
88chain 'B' and (resid 112 through 190 )BB112 - 190113 - 191
99chain 'C' and (resid 1 through 15 )CC1 - 151 - 15
1010chain 'D' and (resid 2 through 26 )DD2 - 261 - 25
1111chain 'D' and (resid 27 through 55 )DD27 - 5526 - 54
1212chain 'D' and (resid 56 through 101 )DD56 - 10155 - 100
1313chain 'D' and (resid 102 through 182 )DD102 - 182101 - 181
1414chain 'E' and (resid 0 through 32 )EE0 - 321 - 33
1515chain 'E' and (resid 33 through 51 )EE33 - 5134 - 52
1616chain 'E' and (resid 52 through 62 )EE52 - 6253 - 63
1717chain 'E' and (resid 63 through 78 )EE63 - 7864 - 79
1818chain 'E' and (resid 79 through 122 )EE79 - 12280 - 123
1919chain 'E' and (resid 123 through 133 )EE123 - 133124 - 134
2020chain 'E' and (resid 134 through 164 )EE134 - 164135 - 165
2121chain 'E' and (resid 165 through 190 )EE165 - 190166 - 191
2222chain 'F' and (resid 1 through 15 )FF1 - 151 - 15
2323chain 'G' and (resid 1 through 14 )GG1 - 141 - 14
2424chain 'G' and (resid 15 through 45 )GG15 - 4515 - 45
2525chain 'G' and (resid 46 through 55 )GG46 - 5546 - 55
2626chain 'G' and (resid 56 through 87 )GG56 - 8756 - 87
2727chain 'G' and (resid 88 through 153 )GG88 - 15388 - 153
2828chain 'G' and (resid 154 through 182 )GG154 - 182154 - 182
2929chain 'H' and (resid 0 through 32 )HH0 - 321 - 33
3030chain 'H' and (resid 33 through 64 )HH33 - 6434 - 65
3131chain 'H' and (resid 65 through 111 )HH65 - 11166 - 112
3232chain 'H' and (resid 112 through 190 )HH112 - 190113 - 191
3333chain 'I' and (resid 1 through 15 )II1 - 151 - 15

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