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

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Basic information

Entry
Database: PDB / ID: 8cmd
TitleHuman Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Spike peptide S761-775
Components
  • HLA class II histocompatibility antigen, DR alpha chain
  • Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
  • Spike protein S2'
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 / Spike
Function / homology
Function and homology information


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 ...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 / polysaccharide binding / Translocation of ZAP-70 to Immunological synapse / Phosphorylation of CD3 and TCR zeta chains / Generation of second messenger molecules / immunological synapse / PD-1 signaling / T cell receptor binding / MHC class II antigen presentation / trans-Golgi network membrane / lumenal side of endoplasmic reticulum membrane / clathrin-coated endocytic vesicle membrane / ER to Golgi transport vesicle membrane / cognition / peptide antigen assembly with MHC class II protein complex / MHC class II protein complex / positive regulation of T cell mediated cytotoxicity / peptide antigen binding / endocytic vesicle membrane / antigen processing and presentation of exogenous peptide antigen via MHC class II / Interferon gamma signaling / positive regulation of immune response / positive regulation of T cell activation / Downstream TCR signaling / MHC class II protein complex binding / late endosome membrane / early endosome membrane / Maturation of spike protein / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / adaptive immune response / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / entry receptor-mediated virion attachment to host cell / receptor-mediated endocytosis of virus by host cell / Attachment and Entry / membrane fusion / positive regulation of viral entry into host cell / lysosome / receptor-mediated virion attachment to host cell / receptor ligand activity / host cell surface receptor binding / immune response / lysosomal membrane / fusion of virus membrane with host plasma membrane / Golgi membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / SARS-CoV-2 activates/modulates innate and adaptive immune responses / host cell plasma membrane / virion membrane / cell surface / extracellular exosome / membrane / identical protein binding / plasma membrane
Similarity search - Function
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 ...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 / Spike (S) protein S1 subunit, receptor-binding domain, SARS-CoV-2 / Spike (S) protein S1 subunit, N-terminal domain, SARS-CoV-like / Betacoronavirus spike (S) glycoprotein S1 subunit N-terminal (NTD) domain profile. / Spike glycoprotein, N-terminal domain superfamily / Betacoronavirus spike (S) glycoprotein S1 subunit C-terminal (CTD) domain profile. / Spike glycoprotein, betacoronavirus / Spike (S) protein S1 subunit, receptor-binding domain, betacoronavirus / Spike S1 subunit, receptor binding domain superfamily, betacoronavirus / Betacoronavirus spike glycoprotein S1, receptor binding / Spike glycoprotein S1, N-terminal domain, betacoronavirus-like / Betacoronavirus-like spike glycoprotein S1, N-terminal / Spike glycoprotein S2, coronavirus, heptad repeat 1 / Spike glycoprotein S2, coronavirus, heptad repeat 2 / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 2 (HR2) region profile. / Coronavirus spike (S) glycoprotein S2 subunit heptad repeat 1 (HR1) region profile. / Spike glycoprotein S2 superfamily, coronavirus / Spike glycoprotein S2, coronavirus / Coronavirus spike glycoprotein S2 / Coronavirus spike glycoprotein S1, C-terminal / Coronavirus spike glycoprotein S1, C-terminal / 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 / Spike glycoprotein
Similarity search - Component
Biological speciesHomo sapiens (human)
Severe acute respiratory syndrome coronavirus 2
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.54 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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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: Spike protein S2'
D: HLA class II histocompatibility antigen, DR alpha chain
E: Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
F: Spike protein S2'
G: HLA class II histocompatibility antigen, DR alpha chain
H: Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
I: Spike protein S2'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)136,83319
Polymers136,2129
Non-polymers62110
Water2,972165
1
A: HLA class II histocompatibility antigen, DR alpha chain
B: Human leukocyte antigen DR beta chain allotype DR1 (DRB1*0101)
C: Spike protein S2'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,7148
Polymers45,4043
Non-polymers3105
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: Spike protein S2'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,6527
Polymers45,4043
Non-polymers2484
Water362
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: Spike protein S2'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,4664
Polymers45,4043
Non-polymers621
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)113.023, 156.120, 164.852
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-103-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 4 through 37 or resid 40...
d_2ens_1(chain "D" and (resid 4 through 37 or resid 40...
d_3ens_1(chain "G" and (resid 4 through 37 or resid 40...
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 14)
d_2ens_3(chain "F" and resid 1 through 14)
d_3ens_3(chain "I" and resid 1 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_1GLUGLUALAALAAA4 - 375 - 38
d_12ens_1GLUGLULEULEUAA40 - 4541 - 46
d_13ens_1PHEPHEGLYGLYAA48 - 4949 - 50
d_14ens_1PHEPHEPHEPHEAA51 - 5452 - 55
d_15ens_1ALAALAALAALAAA5657
d_16ens_1GLYGLYTHRTHRAA58 - 9359 - 94
d_17ens_1SERSERVALVALAA95 - 9796 - 98
d_18ens_1LEULEULEULEUAA99100
d_19ens_1PROPROGLYGLYAA102 - 125103 - 126
d_110ens_1PROPROARGARGAA127 - 140128 - 141
d_111ens_1ASPASPPHEPHEAA142 - 145143 - 146
d_112ens_1LYSLYSASPASPAA147 - 181148 - 182
d_21ens_1GLUGLUALAALADD4 - 375 - 38
d_22ens_1GLUGLULEULEUDD40 - 4541 - 46
d_23ens_1PHEPHEGLYGLYDD48 - 4949 - 50
d_24ens_1PHEPHEPHEPHEDD51 - 5452 - 55
d_25ens_1ALAALAALAALADD5657
d_26ens_1GLYGLYTHRTHRDD58 - 9359 - 94
d_27ens_1SERSERVALVALDD95 - 9796 - 98
d_28ens_1LEULEULEULEUDD99100
d_29ens_1PROPROGLYGLYDD102 - 125103 - 126
d_210ens_1PROPROARGARGDD127 - 140128 - 141
d_211ens_1ASPASPPHEPHEDD142 - 145143 - 146
d_212ens_1LYSLYSASPASPDD147 - 181148 - 182
d_31ens_1GLUGLUALAALAGG4 - 375 - 38
d_32ens_1GLUGLULEULEUGG40 - 4541 - 46
d_33ens_1PHEPHEGLYGLYGG48 - 4949 - 50
d_34ens_1PHEPHEPHEPHEGG51 - 5452 - 55
d_35ens_1ALAALAALAALAGG5657
d_36ens_1GLYGLYTHRTHRGG58 - 9359 - 94
d_37ens_1SERSERVALVALGG95 - 9796 - 98
d_38ens_1LEULEULEULEUGG99100
d_39ens_1PROPROGLYGLYGG102 - 125103 - 126
d_310ens_1PROPROARGARGGG127 - 140128 - 141
d_311ens_1ASPASPPHEPHEGG142 - 145143 - 146
d_312ens_1LYSLYSASPASPGG147 - 181148 - 182
d_11ens_2GLYGLYGLUGLUBB1 - 225 - 26
d_12ens_2VALVALGLNGLNBB24 - 3428 - 38
d_13ens_2GLUGLUTHRTHRBB36 - 5140 - 55
d_14ens_2LEULEUSERSERBB53 - 10457 - 108
d_15ens_2THRTHRGLNGLNBB106 - 110110 - 114
d_16ens_2HISHISPROPROBB112 - 165116 - 169
d_17ens_2SERSERALAALABB167 - 190171 - 194
d_21ens_2GLYGLYGLUGLUEE1 - 225 - 26
d_22ens_2VALVALGLNGLNEE24 - 3428 - 38
d_23ens_2GLUGLUTHRTHREE36 - 5140 - 55
d_24ens_2LEULEUSERSEREE53 - 10457 - 108
d_25ens_2THRTHRGLNGLNEE106 - 110110 - 114
d_26ens_2HISHISPROPROEE112 - 165116 - 169
d_27ens_2SERSERALAALAEE167 - 190171 - 194
d_31ens_2GLYGLYGLUGLUHH1 - 225 - 26
d_32ens_2VALVALGLNGLNHH24 - 3428 - 38
d_33ens_2GLUGLUTHRTHRHH36 - 5140 - 55
d_34ens_2LEULEUSERSERHH53 - 10457 - 108
d_35ens_2THRTHRGLNGLNHH106 - 110110 - 114
d_36ens_2HISHISPROPROHH112 - 165116 - 169
d_37ens_2SERSERALAALAHH167 - 190171 - 194
d_11ens_3THRTHRGLNGLNCC1 - 141 - 14
d_21ens_3THRTHRGLNGLNFF1 - 141 - 14
d_31ens_3THRTHRGLNGLNII1 - 141 - 14

NCS ensembles :
ID
ens_1
ens_2
ens_3

NCS oper:
IDCodeMatrixVector
1given(0.315385917033, 0.94718208058, -0.0581190981102), (-0.946700894817, 0.318270040358, 0.0496144854079), (0.0654915192167, 0.0393736922085, 0.997076011783)-34.6764964052, -34.3007531592, 28.8120188534
2given(0.788981114984, -0.606989298682, -0.0952512020059), (-0.601827139073, -0.794693436196, 0.0791608308595), (-0.12374528223, -0.00513164219819, -0.992300746434)-12.0548493449, -41.3623972458, 26.6366013371
3given(0.324566219281, 0.943934960443, -0.0603619064872), (-0.943352086128, 0.327691671785, 0.0520097091098), (0.0688738767601, 0.0400619357557, 0.996820661104)-34.4710423879, -34.1511255312, 28.7780625517
4given(0.792989042671, -0.602528908962, -0.0901514951036), (-0.597946875209, -0.798081125247, 0.0743374195922), (-0.116738650977, -0.00504295440439, -0.99314986582)-12.1293836621, -41.0587267744, 26.9179728653
5given(0.302410017023, 0.952987947669, -0.0190303232335), (-0.94716453027, 0.30268138109, 0.106128856299), (0.106899645472, -0.0140695820737, 0.994170263415)-36.1610052166, -36.1450147722, 29.5628518539
6given(0.799032707865, -0.578070877552, -0.165471424386), (-0.578961348976, -0.813951550142, 0.0478187244929), (-0.162328334415, 0.0575928341615, -0.985054606253)-9.3479649392, -39.7783176519, 25.8413705156

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Components

#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)
#3: Protein/peptide Spike protein S2' / SARS-Cov-2 Spike epitope S761-775


Mass: 1629.790 Da / Num. of mol.: 3 / Source method: obtained synthetically
Source: (synth.) Severe acute respiratory syndrome coronavirus 2
References: UniProt: P0DTC2
#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C2H6O2
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 165 / Source method: isolated from a natural source / Formula: H2O
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: 2.67 Å3/Da / Density % sol: 53.92 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5 / Details: 0.1 M MES pH 5.0, 20 % PEG1500

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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: 2.54→91.56 Å / Num. obs: 48332 / % possible obs: 99.69 % / Redundancy: 35.6 % / Biso Wilson estimate: 53.04 Å2 / CC1/2: 0.994 / CC star: 0.999 / Rmerge(I) obs: 0.808 / Rpim(I) all: 0.137 / Rrim(I) all: 0.82 / Net I/σ(I): 8.05
Reflection shellResolution: 2.54→2.63 Å / Redundancy: 36.8 % / Rmerge(I) obs: 8.588 / Mean I/σ(I) obs: 0.88 / Num. unique obs: 4754 / CC1/2: 0.356 / CC star: 0.725 / Rrim(I) all: 8.707 / % possible all: 99.22

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Processing

Software
NameVersionClassification
PHENIX1.19.2-4158refinement
DIALSdata scaling
DIALSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.54→47.27 Å / SU ML: 0.3934 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.1242
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2381 2452 5.09 %
Rwork0.1933 45738 -
obs0.1955 48190 99.71 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 56.11 Å2
Refinement stepCycle: LAST / Resolution: 2.54→47.27 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9511 0 40 165 9716
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00419832
X-RAY DIFFRACTIONf_angle_d0.744313359
X-RAY DIFFRACTIONf_chiral_restr0.05051435
X-RAY DIFFRACTIONf_plane_restr0.00581756
X-RAY DIFFRACTIONf_dihedral_angle_d12.80053615
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.595995867259
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.54309846867
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.716561520239
ens_2d_3BX-RAY DIFFRACTIONTorsion NCS0.811588028072
ens_3d_2CX-RAY DIFFRACTIONTorsion NCS0.917580673406
ens_3d_3CX-RAY DIFFRACTIONTorsion NCS1.04548613175
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.54-2.590.32651100.34292482X-RAY DIFFRACTION98.93
2.59-2.640.39731440.34712511X-RAY DIFFRACTION99.48
2.64-2.70.36521520.32342494X-RAY DIFFRACTION99.29
2.7-2.760.36121490.30712497X-RAY DIFFRACTION99.7
2.76-2.830.32221310.2732537X-RAY DIFFRACTION99.89
2.83-2.910.29511320.25922501X-RAY DIFFRACTION99.81
2.91-2.990.33541560.25962510X-RAY DIFFRACTION99.78
2.99-3.090.26471350.24322513X-RAY DIFFRACTION99.74
3.09-3.20.28191300.24062545X-RAY DIFFRACTION99.85
3.2-3.330.30521490.24262536X-RAY DIFFRACTION99.93
3.33-3.480.24231140.19212513X-RAY DIFFRACTION99.92
3.48-3.660.24251360.17762574X-RAY DIFFRACTION99.93
3.66-3.890.21621430.18012536X-RAY DIFFRACTION99.89
3.89-4.190.23081180.16892572X-RAY DIFFRACTION99.96
4.19-4.610.18691300.13522567X-RAY DIFFRACTION100
4.61-5.280.17741400.13362573X-RAY DIFFRACTION100
5.28-6.650.22211420.16862601X-RAY DIFFRACTION99.89
6.65-47.270.17111410.16152676X-RAY DIFFRACTION98.77
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)
10.123650668931-0.1070668941620.0311979412460.2719248232070.0628110129942-0.01578405125180.101518653508-0.0565219564467-0.03922328103610.064784197629-0.1504789811990.142531006835-0.0621470848465-0.1048588706862.04828143646E-50.3894295985670.01236293685490.006107480884280.3353677798090.006202791601150.339386682821-12.1064060356-6.2599642869826.8550566356
20.665095001063-0.5219399495660.1284982598450.44937372544-0.01802093903050.08702472809010.151443892605-0.0822295051445-0.06464257870050.508816371978-0.170297982132-0.4064621228670.3477292914480.0802023572530.006328437043890.477025024853-0.0860241406939-0.1064276225350.416330862122-0.02845738185440.314990239478-3.65559778434-1.9037838766635.9608048146
30.221610175006-0.352013502116-0.09473014557941.08081620663-0.4735449536930.3909310573510.08246905266780.1034977520680.0191422511760.22363425883-0.0732981452865-0.03321999325670.26806135256-0.00523313997721-0.004125497695330.3527938093820.000395757301556-0.05136195411360.324518811924-0.07975514624220.270006311833-6.04618745611-18.349298948929.287831272
40.307333619758-0.108056721706-0.3585944512630.008396961035690.001997551905930.04504302045910.0427231310675-0.0762063987336-0.07523980996610.00597170112459-0.02398267576140.07013457056680.18467019067-0.03360446217011.78940755574E-50.429475737540.0216433601332-0.1150908566850.390526562329-0.03519890396940.450366965851.50704475953-19.132310045126.9126130157
50.123983562931-0.0675752490304-0.1061544080780.1199852985090.0374061647679-0.00516241086002-0.05766357978550.917351578781-0.5121453432240.08573350429540.012112276609-0.115512735659-0.069109474534-0.0481907918439-0.0004406879760790.477661939771-0.0170515162124-0.1453504869730.419692025607-0.05563135657430.4954459735972.59314046256-28.6149397423.1392825936
61.06305089155-0.4852391368330.1070406980050.7353349897340.02234297863310.8150554494570.0852435672475-0.1252045894850.1100758576950.0732943402129-0.07316515907620.265760722382-0.0714265905683-0.0652068269968-7.04881514222E-50.3426561306490.0108915853825-0.05352697901260.333308316497-0.03239283596310.385094902163-19.3082667066-0.74296112466823.5301841315
70.729707834139-0.01057755154580.215848522650.5694237270780.03647243614810.5710637255220.1803126431260.1204729185760.061925699182-0.0742469442305-0.189370003748-0.256142936355-0.1490023021450.03058146721640.0001932159918040.3796145456630.066044915706-0.006313355484280.402484439827-0.008812636766110.47592249030216.7959909225-9.312390330268.33456100735
80.0720995359835-0.114258827175-0.1293534252970.1262809069850.0429470113290.07708748765550.173012112177-0.248329042229-0.02713684670670.0780456138629-0.2393605067890.309855579843-0.179593989159-0.0051331609977-9.67335772038E-60.436927041711-0.08473937865870.04596722886580.456945235264-0.1130930806840.562553680312-21.75982258220.55692154798333.5955301487
90.4568156038480.0527645242583-0.3267244329820.08822428113310.335104088451.47027670044-0.6487345434790.414119919305-0.0573254793118-0.07055533557310.1506079411780.563097112009-0.07915990202240.503403613013-0.1296157429150.389817147952-0.0289214625157-0.1027730137360.2634458499980.001902344398840.486902942127-46.0720933395-23.58256241654.6959460998
100.1345728857190.0719342484532-0.2649606078040.106765277082-0.2077590119790.183616276644-0.132849594628-0.1838003793730.1767347757620.1221168531510.007686382647930.1339729810910.09416135833970.103006146921-1.10449349234E-50.4212836019990.00956569553448-0.09784430358570.434585273571-0.000583453256160.436538400664-39.8080676727-29.358944628564.577599045
111.28769142910.9494205793210.2200429151740.198199436230.1533385025180.869180945041-0.185710992022-0.03371252788870.414191407064-0.05292534605550.08014649632590.3870183455980.0617424863621-0.0275654164979-0.105770618670.2866702940440.0141741028923-0.1049624078520.2430482984570.006853620653980.464326822983-54.9894439058-26.813950619756.1036371193
120.2989797114870.1255515764660.06911280849780.1843469524720.160296557130.127067261215-0.0256199564789-0.09616866017770.166390037258-0.05348203123610.02637502934690.2584316980890.1092490978640.158101123973.55879687623E-50.390145565773-0.0332500960023-0.1009009742260.385692773823-0.004983601182930.359530191972-56.2956348049-42.005507575757.8260247302
130.0882271830586-0.0311994239393-0.03672855515310.08052874528960.02372347334150.0494064686697-0.342494063874-0.2559895781820.465425522746-0.1848733929090.2341011945710.305904969610.01452819806160.149430336643-0.01219467575870.488191629983-0.0392649296215-0.2036254580720.4679498323830.07271631872960.477231450585-51.2038471328-27.341862149751.1204693287
140.250963710162-0.217163299360.2097379838590.2500788462760.04815437179840.3408462043640.0131226022949-0.08181015570380.163784578893-0.0314118430711-0.1438018862750.2981986493130.114112034389-0.0667879933351-4.72090660478E-60.3897909758680.00470991793358-0.07398065862550.3918658694950.04260092344440.365692378873-58.1988711304-45.822000508454.0268038846
152.32767255136-0.481078796741-0.7218880044661.111435137650.6787309398661.8787020608-0.407888032791-0.1228915497550.0986722782257-0.1002470301740.1137024595970.7017945491020.105923046198-0.144213541366-0.5334462530130.3722167983760.00990751996558-0.1666554419820.373404462180.08980680098160.778665938265-53.9211104957-20.434287636354.1633777482
160.293650659903-0.07554918908330.02036120095280.08018128169520.1768572302480.5036157623750.1642443523610.2359212130970.432029819135-0.709586583517-0.07021052878320.361270689985-0.112309139130.1335042749170.02548104211080.462027747814-0.04929437997-0.2466021354590.4302116287620.2197398093980.796574364627-39.7916834139-16.346207084147.0125538613
172.094532962480.474644344009-0.004727649913961.531387632130.3412738473552.69318377499-0.4174545872060.03981642062520.470932241927-0.327532910155-0.2708581789310.294248909064-0.085810690595-0.004341004184-1.644632338120.523737144468-0.0164043466771-0.523626061990.5139620413150.2673017167430.841117477093-49.0524459981-9.7454164237646.069483864
180.2156128307530.477918074080.1410241986771.062942779940.7612086470154.90369370241-0.0153524245498-0.2000258855080.6815862562110.1512071908650.563171141750.541764568716-0.562189039571.348291818650.4553937967720.531283163574-0.183083140426-0.245952074718-0.1994157099610.2305833088171.27377280869-42.1842727657-3.6097425901952.9473907739
190.734292548977-0.552692065648-0.4114822643420.3336956884310.2007546856950.38436218759-0.1335160008490.1804358623750.1564457304130.2482937605740.06341077997810.1151558615650.2008988729950.192341273925-0.005143653019470.357562754176-0.0150036594596-0.1220866445630.3519864363180.09283816520510.232281834461-37.3182020818-44.53262679645.8082814768
20-0.02986278143640.02830800445740.00428109052793-0.01788949239070.07121723734910.0718677384148-0.08596135632840.6399096517950.494914658824-0.1901631352180.0556300796165-0.236523631196-0.5061240747760.3360683475420.003854285043340.344800719864-0.0259922056573-0.04110765691810.6435072875060.02448011284290.477983827884-34.4475056516-46.301519855837.1960068743
210.0217174483567-0.02911547910330.04792148930110.024257598383-0.0640380300780.0609837890578-0.3621473553790.523684956388-0.312959434189-0.2747666757520.2604708325270.2924994070780.05568226324640.08031727131164.8019076947E-50.459665329623-0.0283845707034-0.02177970670780.544677047706-0.01654414713740.455651205559-37.5490124491-51.808815692728.223889486
220.1114589642940.008262949214240.08540236550040.0771079880461-0.1073013958320.0670757183296-0.02556922289480.1107478601610.04536153553890.201462249708-0.1280663818310.05827163252570.167535783852-0.0653704734689-0.0001993958231350.4126561710990.0113668291649-0.1127106309250.3602092731240.03064493153640.330552391571-42.7664018082-45.329775688643.0581533465
230.634493896316-0.281823777071-0.303497803820.06831431831790.1162427390360.1394751747830.1984501956290.131739225655-0.140799403316-0.133776276710.16270120835-0.5563581810880.08620770988580.304403387101-1.19231719693E-50.4399393448220.0426331069731-0.0893338244870.540501905954-0.1108665965960.614381484134-32.3614343976-55.6048772237.0363741986
240.0153660192066-0.0128449135085-0.2104588726630.0234424386413-0.2226219028821.25212768955-0.0747903901494-0.1005198558390.5994853107150.243270634539-0.1209653865660.504908888551-0.3280693110280.355482015449-0.09954304866110.536448194287-0.0232025617913-0.05312090186230.355173745421-0.0697171709860.821033375139-42.9237731497-11.804779276660.6696629164
250.02666514713330.2213487179530.1542364808550.1172321428170.1040934242270.06690009747520.0729817605815-0.02936128189240.0748817931001-0.0759629891447-0.29401355885-0.3067650312920.1295661349770.0748872832098-0.0001970927295670.403741113284-0.06645470474280.03221945464080.404868656027-0.05517346759970.401262565029-21.8186507137-29.39916283934.21993013416
260.351187602312-0.2723375851990.05441946032010.1382440387090.04300962481860.0100537955872-0.127382308010.1389626606840.1247414613070.180091646524-0.000733056628553-0.18975157667-0.0972536883964-0.128226666082-1.65382997433E-50.4340615296340.00321294871224-0.04943446092450.475792502125-0.03191665083190.356724379945-17.4549254355-27.88713758-6.60527860731
270.09294835867870.0856071237760.01785326185580.1085789193150.1281799131280.1318114209370.08686370214170.05857078779510.15829674652-0.170066778135-0.3246428055440.382588713739-0.761568642820.375010583127-0.0001714077836370.552376921063-0.0244979249260.0003298605244080.598178429537-0.06483038589190.481455277833-18.3467091386-40.5171008081-9.71901822414
280.2554093259320.0838579946437-0.2231708107690.276266645362-0.2409652465030.1702742025270.06600525610360.2563633522880.6783494443320.03713763855850.2009501380290.297747902453-0.04405737849840.1470057751420.004748952012920.4894302237520.0142364474795-0.01421384024240.48581027446-0.005078654600670.534887724177-24.8096785071-12.8416842953-1.8968687753
290.05461126953320.01586723921840.101296063639-0.02232107223390.1001736464810.0466105483629-0.244060744389-0.139296297257-0.1415250008130.3040272100240.06761992389040.4617128991890.181145530080.278923312542-0.0002507675505080.4677346956060.0889817904474-0.03245096994960.470004652492-0.02731660208820.4602277654597.71816270251-33.94393906511.51673732808
300.1437629711476.76705233949E-50.00432364922317-0.0226309741240.0839720242852-0.03586374580110.09483576379710.02712289501910.04573093654330.051067653554-0.1299653176930.0948527887470.164132232770.164540255524-1.60656033157E-50.4028141300440.0190828224946-0.08332263609170.48896875504-0.03080585154570.415101650174-2.29202468097-22.1048141498-0.226255378584
310.503060689936-0.1124764989030.506998814358-0.0478626971918-0.116498698050.203389831830.0554618072639-0.00688053937166-0.1024162211190.0613180166898-0.05930541112590.001233665635870.072336475811-0.009672993672592.44254708772E-50.510798170399-0.00964245325143-0.03975832627510.505957922226-0.07927047440370.298994219778-4.87607736147-24.8879299354-1.55983396585
320.0176079698276-0.0618964396266-0.03387954049970.015226086244-0.07453219485320.1127455632320.3859117115480.6966672902730.123766352624-0.161755975503-0.375619013221-0.248196546933-0.181068552031-0.0908255230087-6.63954622933E-50.4098019476080.0615020167362-0.01569980840590.497719816973-0.02602145909930.58078559627510.2346192988-24.4089510283-2.64959879679
330.1036129964390.0703958868708-0.1710663678020.0213950375995-0.05158627822850.28231881856-0.1969761844660.1155469032690.581713777592-0.01495400816270.142475909397-0.365995647632-0.04849878195650.0846652731129-3.33408756026E-50.543685922965-0.0189921872292-0.07123834817780.471740282282-0.08770880952830.6030564047964.45025672448-17.80194361513.29134041419
340.770152806757-0.0492620038085-0.1148462705770.546803883721-0.5726923772490.5968680235860.197454638176-0.001514652904620.2301870548390.0992343703401-0.1042772909070.2393714837480.02451459986690.05743313543533.87666578662E-50.435758483632-0.0389020747540.00245290160520.438343584374-0.06723492680980.413958514375-31.0427691007-23.17002378696.82018217062
350.2555100368030.06319284391180.3723884732270.6802590409970.09977064393770.2832871946390.2694080185960.113436952637-0.5917229035920.1419989803010.0447015127443-0.08249726694850.191810621965-0.001775395300178.15328102761E-70.4711432171370.00933330293636-0.1254464577470.430583247611-0.05012559730390.4968602550220.970272396561-43.037473932813.9757827384
360.05676302457470.071013079681-0.1691463107310.0344054301069-0.09419985267780.1795638173440.235755622679-0.1452715063870.1213807809990.0587897991141-0.1037830469050.1516371659180.187806966558-0.0429520968187-0.0001148437094710.6632791122640.01603671029080.02439746650890.530606818551-0.08626718274810.498644002463-32.6165510296-25.962075891-3.83409020645
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 0 through 26 )AA0 - 261 - 27
22chain 'A' and (resid 27 through 55 )AA27 - 5528 - 56
33chain 'A' and (resid 56 through 133 )AA56 - 13357 - 134
44chain 'A' and (resid 134 through 166 )AA134 - 166135 - 167
55chain 'A' and (resid 167 through 182 )AA167 - 182168 - 183
66chain 'B' and (resid 1 through 97 )BB1 - 971 - 97
77chain 'B' and (resid 98 through 190 )BB98 - 19098 - 190
88chain 'C' and (resid 1 through 15 )CC1 - 151 - 15
99chain 'D' and (resid 0 through 26 )DD0 - 261 - 27
1010chain 'D' and (resid 27 through 55 )DD27 - 5528 - 56
1111chain 'D' and (resid 56 through 101 )DD56 - 10157 - 102
1212chain 'D' and (resid 102 through 134 )DD102 - 134103 - 135
1313chain 'D' and (resid 135 through 144 )DD135 - 144136 - 145
1414chain 'D' and (resid 145 through 182 )DD145 - 182146 - 183
1515chain 'E' and (resid 0 through 18 )EE0 - 181 - 19
1616chain 'E' and (resid 19 through 32 )EE19 - 3220 - 33
1717chain 'E' and (resid 33 through 54 )EE33 - 5434 - 55
1818chain 'E' and (resid 55 through 77 )EE55 - 7756 - 78
1919chain 'E' and (resid 78 through 122 )EE78 - 12279 - 123
2020chain 'E' and (resid 123 through 133 )EE123 - 133124 - 134
2121chain 'E' and (resid 134 through 144 )EE134 - 144135 - 145
2222chain 'E' and (resid 145 through 164 )EE145 - 164146 - 165
2323chain 'E' and (resid 165 through 190 )EE165 - 190166 - 191
2424chain 'F' and (resid 1 through 15 )FF1 - 151 - 15
2525chain 'G' and (resid 2 through 14 )GG2 - 141 - 13
2626chain 'G' and (resid 15 through 45 )GG15 - 4514 - 44
2727chain 'G' and (resid 46 through 55 )GG46 - 5545 - 54
2828chain 'G' and (resid 56 through 87 )GG56 - 8755 - 86
2929chain 'G' and (resid 88 through 102 )GG88 - 10287 - 101
3030chain 'G' and (resid 103 through 123 )GG103 - 123102 - 122
3131chain 'G' and (resid 124 through 153 )GG124 - 153123 - 152
3232chain 'G' and (resid 154 through 166 )GG154 - 166153 - 165
3333chain 'G' and (resid 167 through 181 )GG167 - 181166 - 180
3434chain 'H' and (resid 1 through 77 )HH1 - 771 - 77
3535chain 'H' and (resid 78 through 190 )HH78 - 19078 - 190
3636chain 'I' and (resid 1 through 15 )II1 - 151 - 15

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