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

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Basic information

Entry
Database: PDB / ID: 8cmi
TitleHuman Leukocyte Antigen class II allotype DR1 presenting SARS-CoV-2 Omicron (BA.1) 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 / omicron / BA.1 / immune escape / viral variants
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 / antigen processing and presentation of exogenous peptide antigen via MHC class II / endocytic vesicle membrane / Interferon gamma signaling / positive regulation of immune response / Downstream TCR signaling / positive regulation of T cell activation / MHC class II protein complex binding / late endosome membrane / early endosome membrane / Maturation of spike protein / adaptive immune response / viral translation / Translation of Structural Proteins / Virion Assembly and Release / host cell surface / host extracellular space / suppression by virus of host tetherin activity / Induction of Cell-Cell Fusion / structural constituent of virion / entry receptor-mediated virion attachment to host cell / host cell endoplasmic reticulum-Golgi intermediate compartment membrane / receptor-mediated endocytosis of virus by host cell / membrane fusion / Attachment and Entry / positive regulation of viral entry into host cell / receptor-mediated virion attachment to host cell / receptor ligand activity / lysosome / 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 / identical protein binding / membrane / 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: 2.6 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

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: 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)137,88932
Polymers136,2579
Non-polymers1,63223
Water2,720151
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)46,14213
Polymers45,4193
Non-polymers72310
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)45,88810
Polymers45,4193
Non-polymers4687
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: Spike protein S2'
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,8609
Polymers45,4193
Non-polymers4406
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)148.190, 148.190, 129.071
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number154
Space group name H-MP3221
Space group name HallP322"
Symmetry operation#1: x,y,z
#2: -y,x-y,z+2/3
#3: -x+y,-x,z+1/3
#4: x-y,-y,-z+1/3
#5: -x,-x+y,-z+2/3
#6: y,x,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 4 through 46 or resid 48...
d_2ens_1(chain "D" and (resid 4 through 46 or resid 48...
d_3ens_1(chain "G" and (resid 4 through 46 or resid 48...
d_1ens_2(chain "B" and (resid 0 through 54 or resid 56...
d_2ens_2(chain "E" and (resid 0 through 54 or resid 56...

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_1GLUGLUGLUGLUAA4 - 465 - 47
d_12ens_1PHEPHELEULEUAA48 - 9949 - 100
d_13ens_1GLUGLULEULEUAA101 - 122102 - 123
d_14ens_1ASNASNTHRTHRAA124 - 129125 - 130
d_15ens_1GLYGLYASPASPAA131 - 171132 - 172
d_16ens_1PROPROALAALAAA173 - 182174 - 183
d_21ens_1GLUGLUGLUGLUDD4 - 465 - 47
d_22ens_1PHEPHELEULEUDD48 - 9949 - 100
d_23ens_1GLUGLULEULEUDD101 - 122102 - 123
d_24ens_1ASNASNTHRTHRDD124 - 129125 - 130
d_25ens_1GLYGLYASPASPDD131 - 171132 - 172
d_26ens_1PROPROALAALADD173 - 182174 - 183
d_31ens_1GLUGLUGLUGLUGG4 - 465 - 47
d_32ens_1PHEPHELEULEUGG48 - 9949 - 100
d_33ens_1GLUGLULEULEUGG101 - 122102 - 123
d_34ens_1ASNASNTHRTHRGG124 - 129125 - 130
d_35ens_1GLYGLYASPASPGG131 - 171132 - 172
d_36ens_1PROPROALAALAGG173 - 182174 - 183
d_11ens_2METMETGLYGLYBB0 - 544 - 58
d_12ens_2PROPROVALVALBB56 - 9160 - 95
d_13ens_2ARGARGPROPROBB93 - 9797 - 101
d_14ens_2VALVALSERSERBB99 - 104103 - 108
d_15ens_2LEULEUILEILEBB114 - 127118 - 131
d_16ens_2VALVALGLUGLUBB129 - 138133 - 142
d_17ens_2ALAALALEULEUBB140 - 161144 - 165
d_18ens_2THRTHRPROPROBB163 - 165167 - 169
d_19ens_2SERSERALAALABB167 - 190171 - 194
d_21ens_2METMETGLYGLYEE0 - 544 - 58
d_22ens_2PROPROVALVALEE56 - 9160 - 95
d_23ens_2ARGARGPROPROEE93 - 9797 - 101
d_24ens_2VALVALSERSEREE99 - 104103 - 108
d_25ens_2LEULEUILEILEEE114 - 127118 - 131
d_26ens_2VALVALGLUGLUEE129 - 138133 - 142
d_27ens_2ALAALALEULEUEE140 - 161144 - 165
d_28ens_2THRTHRPROPROEE163 - 165167 - 169
d_29ens_2SERSERALAALAEE167 - 190171 - 194

NCS ensembles :
ID
ens_1
ens_2

NCS oper:
IDCodeMatrixVector
1given(-0.667445500557, -0.496247696874, 0.555206922808), (-0.407778963291, 0.867429589817, 0.285100374968), (-0.62308331777, -0.0361127409151, -0.78132134814)183.092451031, -0.869703817903, 13.8055772281
2given(-0.999395937965, -0.0320668757225, -0.0133968152806), (0.0289066004933, -0.553038900931, -0.832653819126), (0.019291646539, -0.832538100953, 0.553631775493)165.476985738, -36.8546417764, -19.2141569669
3given(-0.664293014024, -0.511911957346, 0.544665897083), (-0.436184606064, 0.857226050922, 0.273690494999), (-0.60700723303, -0.0557641959227, -0.792737392522)182.968304747, 2.15109474695, 12.0732644163

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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 Spike protein S2' / SARS-CoV-2 Omicron (BA.1) Spike epitope S761-775


Mass: 1644.867 Da / Num. of mol.: 3 / Source method: obtained synthetically
Source: (synth.) Severe acute respiratory syndrome coronavirus 2
References: UniProt: P0DTC2

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Non-polymers , 3 types, 174 molecules

#4: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL


Mass: 62.068 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C2H6O2
#5: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO4
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 151 / 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: 3 Å3/Da / Density % sol: 59.03 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 0.1 M TRIS pH 7.0, 28 % PEG8000, 0.2 M ammonium sulphate

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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: Apr 28, 2022
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.6→48.67 Å / Num. obs: 50460 / % possible obs: 99.52 % / Redundancy: 21.1 % / Biso Wilson estimate: 55.03 Å2 / CC1/2: 0.992 / CC star: 0.998 / Rmerge(I) obs: 0.358 / Rpim(I) all: 0.0793 / Rrim(I) all: 0.367 / Net I/σ(I): 5.93
Reflection shellResolution: 2.6→2.69 Å / Redundancy: 21.8 % / Rmerge(I) obs: 2.637 / Mean I/σ(I) obs: 0.56 / Num. unique obs: 4998 / CC1/2: 0.522 / CC star: 0.828 / Rpim(I) all: 0.571 / Rrim(I) all: 2.699 / % possible all: 99.09

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Processing

Software
NameVersionClassification
PHENIX1.19.2-4158refinement
DIALSdata scaling
DIALSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.6→48.51 Å / SU ML: 0.3604 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 24.1286
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2364 2554 5.06 %
Rwork0.1918 47883 -
obs0.194 50437 99.54 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 65.65 Å2
Refinement stepCycle: LAST / Resolution: 2.6→48.51 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9460 0 98 151 9709
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00259789
X-RAY DIFFRACTIONf_angle_d0.594613280
X-RAY DIFFRACTIONf_chiral_restr0.04511423
X-RAY DIFFRACTIONf_plane_restr0.00461734
X-RAY DIFFRACTIONf_dihedral_angle_d12.65793586
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.669764833284
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.659770387126
ens_2d_2BX-RAY DIFFRACTIONTorsion NCS0.799606950975
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.6-2.650.32571550.30532629X-RAY DIFFRACTION99.15
2.65-2.70.32971190.27732606X-RAY DIFFRACTION99.2
2.7-2.760.34161290.2852667X-RAY DIFFRACTION99.29
2.76-2.830.32561270.27262619X-RAY DIFFRACTION99.31
2.83-2.90.30791390.26342623X-RAY DIFFRACTION99.46
2.9-2.980.28011420.25912650X-RAY DIFFRACTION99.47
2.98-3.060.34541280.26182638X-RAY DIFFRACTION99.39
3.06-3.160.28011580.24222629X-RAY DIFFRACTION99.32
3.16-3.280.27441410.2252654X-RAY DIFFRACTION99.68
3.28-3.410.26971580.19692616X-RAY DIFFRACTION99.43
3.41-3.560.22211370.19192651X-RAY DIFFRACTION99.82
3.56-3.750.25311130.19122676X-RAY DIFFRACTION99.61
3.75-3.980.2391550.17652654X-RAY DIFFRACTION99.75
3.98-4.290.19121250.15652699X-RAY DIFFRACTION99.86
4.29-4.720.17491720.1362647X-RAY DIFFRACTION99.75
4.72-5.410.18551220.1472724X-RAY DIFFRACTION99.96
5.41-6.810.23521720.17762706X-RAY DIFFRACTION99.97
6.81-48.510.20921620.17512795X-RAY DIFFRACTION99.33
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)
13.268759863832.14835382812-2.724344679677.99598357207-3.16510129972.631143457130.174797770755-0.1365719991310.2787638575130.08783367025990.1453572917350.3427096893920.168899311039-0.185834770502-0.4048961024220.603190668811-0.110435344905-0.113508613680.506337029733-0.08593354434090.501941129413104.0859542429.50759036539-10.9112798357
23.620635264361.411933540040.6337090663891.022991464432.022661512095.980491671250.166648929362-0.107971003574-0.7343651074690.994471977994-0.196161054745-0.5235477489640.450571244233-0.07766867238240.06547020718610.812902724614-0.0527199662922-0.1718120005510.4192154938570.02304347222160.472473042136104.41274952-3.25084252505-5.08270434537
33.85271421719-3.27602784802-2.476419636593.263174449361.005230424253.900098387130.3379752300991.42617431643-1.030281655280.164199739870.103647298273-0.3006712564311.578964261950.671836438177-0.3654594740910.6550850870970.0935318803747-0.229706629860.810215083481-0.2911248321950.731021695206106.02787606-6.00295246451-17.2485032778
44.549828601120.358676871427-1.170262637111.924413176961.043504401253.906664367520.389487564574-0.914941230066-0.323913127180.934734375446-0.420945611286-0.01894852523810.04158643355040.648485524080.03869617012261.2057601078-0.130645178064-0.2290136428780.6292830132480.0839926641860.501903037562107.0865939744.287203349479.59314007973
54.729156043644.254014156356.288309435836.753403897877.26922073259.20550648663-0.09817647839840.1035676828410.13450413274-0.520760397969-0.1456377218730.57674010603-0.979888346141-0.03912099799260.1692634992580.7970124754620.03947974255560.2357067346960.445078362412-0.04452378713060.6200022371178.8044119183-4.2435735977-14.2625278601
65.32897345325.272736339843.020024641675.744355136292.635265264382.513557229080.392554361192-0.3349820494960.08674855941740.568382877687-0.29346504497-0.004840535064520.0467613254763-0.0899810794237-0.08592437690180.715154612421-0.05100130045670.0978461448680.415079583185-0.04520085753930.34757597929288.2895753347-3.76817138207-3.54006134546
73.909967341534.325926611934.814323266728.699856394976.320618004958.706917334161.398542946330.201010394417-0.03034192027241.07279098296-0.309718620147-0.0765537836674-0.00649484838261-0.19151473583-0.8282359090640.698125333091-0.1335675734860.2082323352480.68589738679-0.08990857847690.6023762998276.1965542674-9.03714322741-4.14155497752
83.529104626954.215617520043.315651750045.26183751814.378766578624.201586787760.115901107816-1.274589809430.986493647230.320057142523-0.8432664534070.802313452409-0.993965509267-1.735159305270.7630903965021.01015252899-0.05502883625950.2800280920980.914236258068-0.1473471376990.55907581749278.1485989206-1.924763234490.74943924722
92.174624454190.351641345126-1.463493412362.70397137354-1.239176887615.229304958230.274980957161-0.510301412717-0.09305140285961.02533594101-0.255086170359-0.393680878051-0.1473231236840.5597565335390.01804656958320.882475252249-0.184232367158-0.1583650608560.5101697156550.008973164204890.460822967626110.98573867213.8460821374-0.169799799142
106.153426885920.1029520356731.942212254390.344815837999-0.1529256514731.609946704910.01805187692630.6784212865030.0510367748901-0.05608461880460.0488774712314-0.00958436589820.01738109742060.176382497817-0.09372483874630.488470110143-0.0183333684774-0.008930443332520.342240647092-0.02131296259180.37392575540986.79670681054.19121314101-22.6684432077
117.75214156169-1.712109307211.976516976590.944425774995-1.031771790494.301427501160.145736958833-0.194920460030.2882025842720.1660973268450.09438607693710.002294008353210.0137571328729-0.10144970618-0.1873824541040.465025581392-0.0557209031246-0.01993696519340.283096677003-0.08483513995840.34255541763179.03032139158.29276609197-28.6785055438
127.039868643962.033876301794.642470897142.998182095722.979793786955.42508594893-0.0172440811297-0.61240965906-0.4295349638951.670511235580.087996719975-0.2283952867072.113488838281.48559270930.003195705241260.890619727998-0.0358417431506-0.1917509904310.6003691257280.008781302131560.758366213088116.885156744.48529391496-1.182613062
138.382275897332.32787906443-6.503167010830.921405070491-1.522443001389.07729977516-0.10376836858-0.3740152691870.282129932868-0.02195672610220.153584856428-0.1481940674720.4368292214770.2247827085250.08380246017130.3553791076010.0495312337685-0.04130597769140.332275716090.01717972066440.351750952077109.155527252-41.1851270243-47.7961963428
146.47420421386-1.94345045086-1.82345755854.348824475040.4438980509895.45391386888-0.380901777289-0.626528797038-0.7958076541340.4101761693970.1760698240080.4557839675080.863763367280.4089731625270.2664794441580.4501762600570.0382145037257-0.02763987511280.4355948213010.1305759801660.49582812752108.862072129-52.1090726158-41.9480378349
151.26670318340.0443000458169-0.7797000273872.04046911211-0.9204548698385.14871648317-0.02771165861660.0149615707080.0297583884043-0.0271325792146-0.193312231808-0.0995756457475-0.05918337051880.4793682211820.1786148482420.1809398646150.06203519558830.0581102541550.3407241886440.01120017416790.334770866172118.019697666-38.8809597563-49.0896624498
161.63406022361-1.253097492432.19627878271.93533988404-2.35558385996.322647361860.1745047126130.0749008791969-0.1657493601970.0207709561273-0.155244845849-0.0567480461858-0.042248636330.5725186561340.09950927359210.341058815925-0.01398733518070.03171226833620.4259252983870.0007901002233280.354546021697124.01634832-41.1425402355-38.2285309475
175.95496031847-2.119808352433.542249221778.00131533881-5.012641754144.1798240848-0.009433453486470.4264519249940.05388153203140.227028981598-0.322716280965-0.764043167134-0.02870997944751.160704485350.4074368077230.506184267144-0.0494641677673-0.003235846037620.68891446388-0.06561685883430.523881223966134.480670439-41.3108287646-30.2080368145
188.8595878763-0.5711437213493.176395792747.39289416645-4.306271707023.682001899760.382433517644-0.128233635706-0.1878255415210.575658112595-0.25379923405-0.519893326508-0.9626988744461.73981758096-0.2077551431120.384290289874-0.165783363005-0.001390435250860.510089389877-0.0520522741770.548321769934132.181361374-34.1738470322-35.4726877357
195.074112818420.177128406232-1.245632284111.269458722250.09647536664532.67087863210.08513088388880.174851916089-0.0274648053695-0.123355961910.0192778940110.267173195708-0.137566031326-0.246005956818-0.139885578010.3530962712890.08616730600510.02655965913050.3498697974450.02208800817870.36371539294102.009446672-34.3508694164-55.7282431134
202.68489224041-1.43045319532.379323592450.9673383140560.07819009024256.91811129650.0708100931274-0.714220221866-0.01822145596330.4417461890460.2906593771030.0629311389934-0.0794254342769-0.0605285365369-0.2129161361650.445066448957-0.06349631726070.05504952694910.6097132705990.004261603191660.428263469175104.762692848-42.6758160727-28.3009803991
215.13123270764-1.11737428895-0.6067369884227.728911336521.994151527677.401339432110.345963847767-1.013525411721.170067279020.7513886937460.187258508253-0.483706398705-0.824469233830.13605493106-0.4211966817370.611425165166-0.03987456805250.1531363643420.589388848851-0.129262099920.678831455398111.6089817-32.5614861555-18.0501891964
224.08957370557-1.018855279410.2542642613844.386487754480.2268279584824.98603024437-0.184423945836-1.392790664141.237236183331.48601682028-0.5244065269550.11725331493-0.513003924637-0.3986599892620.4798324235341.07620776734-0.0687874633137-0.02044516481081.04721153482-0.1399938793010.489619730695110.267978556-34.7148355516-7.39140336819
238.073265857920.614772290654-0.8723617066077.61555938986-2.018323590699.958977896170.04320543188671.34941303288-0.550944361135-0.903796442040.3441135249060.3900054504140.454612839206-0.502647490055-0.0630240943090.3670357440670.0161342517922-0.04728035601980.490559001387-0.1905115194540.417960626376101.318988698-45.1521169564-56.8832896189
248.925916150080.746620936986-0.7774428943195.23685320988-4.792084641264.393717360.3123897697660.583254842433-0.00757640585998-0.8249104677941.006251046790.8487176443151.13945412-0.921545410601-1.022731244870.49050512906-0.0507909440303-0.06941286500750.32122841577-0.02840600433660.45353706159461.0161980559-31.093373236-28.2803319765
252.359424458550.530114111458-0.1776745358117.71519997569-1.847641218391.935839694620.145235543817-0.05354924377810.1849212519770.4882455896020.1538076506950.622527943871-0.141750577598-0.369187853979-0.3168233798120.3648838377440.008130393402160.03407706234650.4366229753680.07539315219350.41746188709559.8123218979-32.464049897-17.2012854601
266.113254483472.85760391801-0.4465899104698.34353052595-1.285754840995.363144147590.2798378798750.1522314317950.275568528977-0.67069878125-0.457491911173-0.495396875103-0.5486296477410.01770618405020.2503995065410.4710157938130.0740669458155-0.02570095638690.513632868264-0.05064048068830.52088536122387.3817492679-20.367807494-22.4007528478
276.690966469445.1313359792.018153560455.405973807982.10774268211.870742068640.0646059306917-0.196290859562-0.002842752086010.04306349835270.04688553408120.184864073552-0.413026712899-0.250615970263-0.09810752039640.4425411844850.01762378261020.05748889089410.3164109812560.04005417751450.32073512764477.3534516056-29.1421318676-16.4957271327
286.593159371178.37938427791-4.104974524472.03408617566-5.801712809497.64575103851.46314275335-0.740216926605-1.184765631472.52024787632-1.02232339258-1.21700580913-0.2330706450130.338876095639-0.1106524298320.483143075634-0.0325304052516-0.05484170525830.4794334269860.04311277016020.69414216913689.506554674-26.0073054868-12.3144847539
292.798786413821.572927582713.580692211195.973377066293.088915177034.832218898620.194627303242-0.449451506268-0.9356187069230.102616975155-0.0413598360093-1.392729828570.05034490206630.4203073338750.04967841039520.3441853819180.0922305564705-0.02078947181510.347096858050.004191971331470.63209091741487.3638819777-34.1893643563-15.5979001168
303.86870432223-1.340786940162.233481624188.639983606-5.519067592043.93299400743-0.1391277519190.1066071886880.195612153541-0.8891187069810.2538437190010.4580685957470.55588889504-0.4467864956610.007501809739890.447676613911-0.0309663133109-0.02637616035370.476709118178-0.03011292257730.43725417682859.9282246323-37.9177360756-26.280444267
312.280048611151.98131314587-0.5151018625355.53348882119-1.080134802651.65964908097-0.2200048074860.6009166427190.243074781196-0.7761464561450.7473122747751.083195350560.290042353198-0.668768913757-0.4726981964040.510849326372-0.102675978198-0.1531393115380.6902260811760.1444493257790.55424690316552.9765643265-35.7673345245-31.3420520858
326.100934717453.82006412037-2.093652312754.4449823182-1.160763676699.1157328178-0.544331614024-1.449844611160.7721004718080.01966798310640.225327551025-1.850317677581.817249892881.255751688080.366146413430.801520607360.0487748642913-0.004660263087170.7196886082210.1961973706030.52185901143897.4990895694-22.3785183946-33.2889301394
334.59975581345-0.850410862628-1.833906547883.12237644256-1.546515713764.177064525890.00588173138975-0.01037947943110.119012001015-0.0871045652436-0.0782941757037-0.07646296065320.07516099732380.3907567552120.09092714176180.3637078685130.00567796424682-0.01121448062430.3516429755-0.0189583804330.26308147083486.6133721756-17.6696296632-40.1226514687
347.860465924831.86195313355-4.299692459275.17766430396-5.532209626166.47782696636-0.1291670356720.3791760202180.337574535931-0.5400684887810.5482659711491.676557743120.618225611221-0.597408127518-0.3844777916020.407316454047-0.0525794826241-0.1466965543520.754726526780.09952149740380.57657299169948.6011358908-36.9448647949-21.4410238966
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 14 )AA0 - 141 - 15
22chain 'A' and (resid 15 through 43 )AA15 - 4316 - 44
33chain 'A' and (resid 44 through 55 )AA44 - 5545 - 56
44chain 'A' and (resid 56 through 87 )AA56 - 8757 - 88
55chain 'A' and (resid 88 through 101 )AA88 - 10189 - 102
66chain 'A' and (resid 102 through 154 )AA102 - 154103 - 155
77chain 'A' and (resid 155 through 166 )AA155 - 166156 - 167
88chain 'A' and (resid 167 through 182 )AA167 - 182168 - 183
99chain 'B' and (resid 0 through 77 )BB0 - 771 - 78
1010chain 'B' and (resid 78 through 122 )BB78 - 12279 - 123
1111chain 'B' and (resid 123 through 190 )BB123 - 190124 - 191
1212chain 'C' and (resid 1 through 14 )CC1 - 141 - 14
1313chain 'D' and (resid 2 through 26 )DD2 - 261 - 25
1414chain 'D' and (resid 27 through 55 )DD27 - 5526 - 54
1515chain 'D' and (resid 56 through 101 )DD56 - 10155 - 100
1616chain 'D' and (resid 102 through 154 )DD102 - 154101 - 153
1717chain 'D' and (resid 155 through 166 )DD155 - 166154 - 165
1818chain 'D' and (resid 167 through 182 )DD167 - 182166 - 181
1919chain 'E' and (resid 0 through 77 )EE0 - 771 - 78
2020chain 'E' and (resid 78 through 113 )EE78 - 11379 - 107
2121chain 'E' and (resid 114 through 162 )EE114 - 162108 - 156
2222chain 'E' and (resid 163 through 190 )EE163 - 190157 - 184
2323chain 'F' and (resid 1 through 15 )FF1 - 151 - 15
2424chain 'G' and (resid 2 through 14 )GG2 - 141 - 13
2525chain 'G' and (resid 15 through 87 )GG15 - 8714 - 86
2626chain 'G' and (resid 88 through 101 )GG88 - 10187 - 100
2727chain 'G' and (resid 102 through 154 )GG102 - 154101 - 153
2828chain 'G' and (resid 155 through 166 )GG155 - 166154 - 165
2929chain 'G' and (resid 167 through 182 )GG167 - 182166 - 181
3030chain 'H' and (resid 0 through 32 )HH0 - 321 - 33
3131chain 'H' and (resid 33 through 97 )HH33 - 9734 - 98
3232chain 'H' and (resid 98 through 113 )HH98 - 11399 - 114
3333chain 'H' and (resid 114 through 190 )HH114 - 190115 - 191
3434chain 'I' and (resid 1 through 15 )II1 - 151 - 15

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