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- PDB-8trr: T cell recognition of citrullinated vimentin peptide presented by... -

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Basic information

Entry
Database: PDB / ID: 8trr
TitleT cell recognition of citrullinated vimentin peptide presented by HLA-DR4
Components
  • (HLA class II histocompatibility antigen, ...) x 2
  • A03 TCR alpha chain
  • A03 TCR beta chain
  • Vimentin
KeywordsIMMUNE SYSTEM / immune receptor complex
Function / homology
Function and homology information


lens fiber cell development / keratin filament binding / intermediate filament organization / regulation of interleukin-4 production / regulation of interleukin-10 production / myeloid dendritic cell antigen processing and presentation / antigen processing and presentation of endogenous peptide antigen via MHC class II / positive regulation of T cell mediated immune response to tumor cell / autolysosome membrane / regulation of T-helper cell differentiation ...lens fiber cell development / keratin filament binding / intermediate filament organization / regulation of interleukin-4 production / regulation of interleukin-10 production / myeloid dendritic cell antigen processing and presentation / antigen processing and presentation of endogenous peptide antigen via MHC class II / positive regulation of T cell mediated immune response to tumor cell / autolysosome membrane / regulation of T-helper cell differentiation / cellular response to muramyl dipeptide / positive regulation of CD4-positive, CD25-positive, alpha-beta regulatory T cell differentiation / structural constituent of eye lens / MHC class II receptor activity / positive regulation of CD4-positive, alpha-beta T cell activation / astrocyte development / antigen processing and presentation of peptide or polysaccharide antigen via MHC class II / positive regulation of memory T cell differentiation / positive regulation of monocyte differentiation / CD4 receptor binding / Striated Muscle Contraction / inflammatory response to antigenic stimulus / positive regulation of kinase activity / RHOBTB1 GTPase cycle / intermediate filament cytoskeleton / microtubule organizing center / transport vesicle membrane / intermediate filament / polysaccharide binding / T-helper 1 type immune response / Translocation of ZAP-70 to Immunological synapse / Phosphorylation of CD3 and TCR zeta chains / cell leading edge / positive regulation of insulin secretion involved in cellular response to glucose stimulus / Bergmann glial cell differentiation / humoral immune response / macrophage differentiation / negative regulation of type II interferon production / Generation of second messenger molecules / immunological synapse / PD-1 signaling / positive regulation of collagen biosynthetic process / epidermis development / Caspase-mediated cleavage of cytoskeletal proteins / T cell receptor binding / detection of bacterium / negative regulation of T cell proliferation / negative regulation of inflammatory response to antigenic stimulus / regulation of mRNA stability / MHC class II antigen presentation / phagocytic vesicle / trans-Golgi network membrane / lumenal side of endoplasmic reticulum membrane / protein tetramerization / Late endosomal microautophagy / clathrin-coated endocytic vesicle membrane / ER to Golgi transport vesicle membrane / structural constituent of cytoskeleton / cognition / nuclear matrix / cellular response to type II interferon / peptide antigen assembly with MHC class II protein complex / Aggrephagy / Chaperone Mediated Autophagy / 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 / neuron projection development / double-stranded RNA binding / Downstream TCR signaling / positive regulation of T cell activation / negative regulation of neuron projection development / peroxisome / MHC class II protein complex binding / late endosome membrane / T cell receptor signaling pathway / early endosome membrane / scaffold protein binding / cellular response to lipopolysaccharide / Interleukin-4 and Interleukin-13 signaling / positive regulation of canonical NF-kappaB signal transduction / adaptive immune response / positive regulation of MAPK cascade / molecular adaptor activity / positive regulation of viral entry into host cell / positive regulation of ERK1 and ERK2 cascade / lysosome / cytoskeleton / positive regulation of protein phosphorylation / immune response / protein domain specific binding / Golgi membrane / lysosomal membrane / external side of plasma membrane / axon / focal adhesion
Similarity search - Function
: / Intermediate filament head, DNA-binding domain / Intermediate filament head (DNA binding) region / Intermediate filament protein, conserved site / Intermediate filament protein / Intermediate filament (IF) rod domain signature. / Intermediate filament, rod domain / Intermediate filament (IF) rod domain profile. / Intermediate filament protein / MHC class II, beta chain, N-terminal ...: / Intermediate filament head, DNA-binding domain / Intermediate filament head (DNA binding) region / Intermediate filament protein, conserved site / Intermediate filament protein / Intermediate filament (IF) rod domain signature. / Intermediate filament, rod domain / Intermediate filament (IF) rod domain profile. / Intermediate filament protein / MHC class II, beta chain, N-terminal / Class II histocompatibility antigen, beta domain / Class II histocompatibility antigen, beta domain / MHC class II, alpha chain, N-terminal / Class II histocompatibility antigen, alpha domain / Class II histocompatibility antigen, alpha domain / MHC class II, alpha/beta chain, N-terminal / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold
Similarity search - Domain/homology
HLA class II histocompatibility antigen, DR alpha chain / HLA class II histocompatibility antigen, DRB1 beta chain / Vimentin
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.65 Å
AuthorsLoh, T.J. / Lim, J.J. / Reid, H.H. / Rossjohn, J.
Funding support Australia, United States, 2items
OrganizationGrant numberCountry
National Health and Medical Research Council (NHMRC, Australia)2008981 Australia
Janssen Pharmaceuticals United States
CitationJournal: Nat Commun / Year: 2024
Title: T cell recognition of citrullinated alpha-enolase peptide presented by HLA-DR4
Authors: Lim, J.J. / Loh, T.J. / Rossjohn, J.
History
DepositionAug 10, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 31, 2024Provider: repository / Type: Initial release

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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: HLA class II histocompatibility antigen, DRB1 beta chain
C: Vimentin
D: A03 TCR alpha chain
E: A03 TCR beta chain
F: HLA class II histocompatibility antigen, DR alpha chain
G: HLA class II histocompatibility antigen, DRB1 beta chain
H: Vimentin
I: A03 TCR alpha chain
J: A03 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)194,48841
Polymers190,11210
Non-polymers4,37731
Water1,63991
1
A: HLA class II histocompatibility antigen, DR alpha chain
B: HLA class II histocompatibility antigen, DRB1 beta chain
C: Vimentin
D: A03 TCR alpha chain
E: A03 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,34721
Polymers95,0565
Non-polymers2,29116
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
F: HLA class II histocompatibility antigen, DR alpha chain
G: HLA class II histocompatibility antigen, DRB1 beta chain
H: Vimentin
I: A03 TCR alpha chain
J: A03 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,14220
Polymers95,0565
Non-polymers2,08615
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)98.929, 59.970, 379.159
Angle α, β, γ (deg.)90.000, 90.160, 90.000
Int Tables number5
Space group name H-MI121
Space group name HallC2y(x,y,-x+z)
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z+1/2
#4: -x+1/2,y+1/2,-z+1/2

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Components

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HLA class II histocompatibility antigen, ... , 2 types, 4 molecules AFBG

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


Mass: 21084.826 Da / Num. of mol.: 2 / Fragment: UNP residues 26-206
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-DRA, HLA-DRA1 / Production host: Homo sapiens (human) / References: UniProt: P01903
#2: Protein HLA class II histocompatibility antigen, DRB1 beta chain / Human leukocyte antigen DRB1 / HLA-DRB1


Mass: 22275.748 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-DRB1 / Production host: Homo sapiens (human) / References: UniProt: P01911

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Protein/peptide , 1 types, 2 molecules CH

#3: Protein/peptide Vimentin


Mass: 1438.634 Da / Num. of mol.: 2
Fragment: UNP residues 59-71 with modified residue citrulline (CIR) at position 64
Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: P08670

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Protein , 2 types, 4 molecules DIEJ

#4: Protein A03 TCR alpha chain


Mass: 23059.496 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli BL21(DE3) (bacteria)
#5: Protein A03 TCR beta chain


Mass: 27197.115 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli BL21(DE3) (bacteria)

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Sugars , 3 types, 5 molecules

#6: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#7: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 627.594 Da / Num. of mol.: 1 / Source method: obtained synthetically
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,3,2/[a2122h-1b_1-5_2*NCC/3=O]/1-1-1/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#10: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 3 types, 117 molecules

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


Mass: 92.094 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C3H8O3
#9: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 16 / Source method: isolated from a natural source / Formula: SO4
#11: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 91 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 3.07 Å3/Da / Density % sol: 59.88 % / Description: plate-like
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 20% w/v PEG8000, 0.1 M Tris, pH 8.5, 0.2 M ammonium sulfate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.95374 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Oct 6, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.95374 Å / Relative weight: 1
ReflectionResolution: 2.65→49.52 Å / Num. obs: 65371 / % possible obs: 100 % / Redundancy: 7 % / Biso Wilson estimate: 59.08 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.096 / Net I/σ(I): 11.9
Reflection shellResolution: 2.65→2.72 Å / Rmerge(I) obs: 1.054 / Num. unique obs: 4569 / CC1/2: 0.806

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Processing

Software
NameVersionClassification
PHENIX1.20.1_4487refinement
PHENIX1.20.1_4487refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 6V1A

6v1a


Resolution: 2.65→47.89 Å / SU ML: 0.3388 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 29.8624
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2441 3273 5.01 %
Rwork0.2086 62060 -
obs0.2103 65333 99.9 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 79.48 Å2
Refinement stepCycle: LAST / Resolution: 2.65→47.89 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12690 0 266 91 13047
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.008913249
X-RAY DIFFRACTIONf_angle_d0.964518039
X-RAY DIFFRACTIONf_chiral_restr0.05441996
X-RAY DIFFRACTIONf_plane_restr0.00732314
X-RAY DIFFRACTIONf_dihedral_angle_d14.33614643
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.65-2.690.35741740.34522659X-RAY DIFFRACTION99.96
2.69-2.730.36461120.32352705X-RAY DIFFRACTION99.82
2.73-2.780.36361360.30832651X-RAY DIFFRACTION99.96
2.78-2.820.32811360.30722724X-RAY DIFFRACTION99.93
2.82-2.880.34381220.29132673X-RAY DIFFRACTION99.89
2.88-2.930.3471580.28322629X-RAY DIFFRACTION99.86
2.93-2.990.36771420.28372730X-RAY DIFFRACTION99.9
2.99-3.060.3171460.28952630X-RAY DIFFRACTION100
3.06-3.130.27751220.26252709X-RAY DIFFRACTION99.79
3.13-3.20.25341520.25082664X-RAY DIFFRACTION99.89
3.21-3.290.28711230.23922708X-RAY DIFFRACTION99.89
3.29-3.390.26721300.2242667X-RAY DIFFRACTION100
3.39-3.50.2651340.22352703X-RAY DIFFRACTION99.86
3.5-3.620.25921380.21772708X-RAY DIFFRACTION99.96
3.62-3.770.25291490.21322687X-RAY DIFFRACTION100
3.77-3.940.24061530.20052660X-RAY DIFFRACTION100
3.94-4.150.241490.19032709X-RAY DIFFRACTION99.97
4.15-4.410.19141520.162701X-RAY DIFFRACTION100
4.41-4.750.19191170.15442736X-RAY DIFFRACTION99.96
4.75-5.220.1841750.15532688X-RAY DIFFRACTION99.93
5.22-5.980.20891510.18192733X-RAY DIFFRACTION99.93
5.98-7.530.20821570.20892739X-RAY DIFFRACTION100
7.53-47.890.24731450.18662847X-RAY DIFFRACTION99.4
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
14.670711557843.620858115083.355939423126.201774184443.620007254347.007190147980.0974932026314-0.0488172268331-0.00156287920940.48694847765-0.1585080566770.07314575459470.223090437167-0.09748575976610.03106124500980.813855383368-0.00439410808382-0.0343156444870.3041998340020.0501694438560.393279367055-13.122-17.6452.733
28.534186993513.021810356822.436715854279.205174400833.436812527376.318114395290.0242695147432-0.5054850953340.3868713802040.597893104605-0.02147570973060.65067753474-0.752634009022-0.424122010896-0.02003382268180.7485548855140.1108727110350.002219983474470.340897875664-0.01453827621920.34189369063-21.932-9.53856.448
31.47187614819-0.029693634604-0.2447772349770.6326179256880.5613331448172.09798077953-0.00756479459632-0.249709936695-0.172393034260.3452104933820.0192446060619-0.1105270433890.2844181974450.1387905291720.04036199740580.721123721818-0.0176628076931-0.09932903398490.2794817132940.04404687354590.392297677019-15.33-25.98754.464
42.90355361661-0.428795986753-1.857477479911.385942363290.4549203828652.87667714321-0.0525475349474-0.266988757285-0.338750159375-0.0450385579154-0.05087843643470.1322334434840.357748666919-0.1549263303230.08181721388610.702829678029-0.0794552320133-0.1349395961060.3911839684420.07357367379570.360407996689-21.364-26.21566.001
54.98207594476-3.47644568985-3.874136751729.190753075238.649278667692.4227001708-0.797043372341-0.56674109959-0.9754012161740.8165985946850.2200309008110.4147091517962.86785509392-0.6139494791280.3227772655361.21265665025-0.141511967542-0.03787418388580.6890695088610.2291348752380.662788945659-23.539-34.56872.759
63.909078292140.661216240850.2010525955083.53379379532-0.03776344831423.815026042460.108608840772-0.00247238883014-0.233334424410.356158526002-0.0214441978952-0.4375810391370.07255439626150.283934208754-0.04272675284630.5904862397270.0295976288068-0.03584782514280.2673735630560.02285133587690.3319953571-2.839-15.55346.137
74.30152455571-0.2390176917292.536342419491.881554323091.836653711689.594637865670.101678257063-0.498911671494-0.3350836345960.7029758763530.1629528199-0.2036211750860.01152867378490.0331518846023-0.3131609355710.903336274544-0.0543236703313-0.1115241677750.4443812010370.005708744281040.412497484086-8.92-13.24784.79
83.05642208852-5.19252576157-8.237414657177.395010441418.154374821642.369189019290.2763336918520.137224461041-0.00300049035015-0.724730293778-0.2636037108610.307968327797-0.591878074653-0.421187674171-0.3167077540090.8638543640460.0706337714561-0.007175633090460.496720043434-0.04043754101990.389997404572-10.986-11.46643.237
92.937582229862.80618200517-1.780989840558.20324438991-5.37561543488.736095639440.09976527968550.4098131116020.8115799420140.3742660313110.4480211083490.525150818173-0.939552475851-0.624694149525-0.5688748346370.7524203369410.1642876662560.08245076452230.3912626902960.07007939505980.54113994451-14.34114.70134.261
105.304625094920.6844704911360.4365616507177.71685728926-0.6825218240356.003995541980.02612165809950.460532794770.128658998479-0.1976591731830.193070326955-0.0144228585769-0.4242765114610.0859341260354-0.1949909308070.6175518792370.04449295437560.05037635065850.246861942317-0.008626779966770.320848267861-8.1646.14129.219
112.33819058217-0.715176075234-5.1349543245.32712375587-4.748627475299.65099460266-0.219796928-0.1680347545150.6052266558121.497869541270.354354836023-0.246229514568-0.5954171565260.0358132290772-0.6002086418610.9645158682080.004319085862780.01569507442530.403208553624-0.02621835572430.569992530188-6.05112.41537.271
122.845479945222.4103265992-0.2734440298278.41304969324-0.7921851907890.01711063164670.2141012867270.3534422809240.278739292261-0.06551544641780.0001570693128240.298005526636-0.333489473376-0.0196574762298-0.1449511278140.8433816059450.07791558552270.0381759635050.409913365668-0.01962602964450.351995245765-10.7339.32128.79
134.573697779485.15024952271-3.540940159032.165964548721.243287847791.98657868370.3935112977670.1586171629930.7207173123870.2436936737430.2017401006830.616397267055-1.522518012640.324021002397-0.692852452931.289829297750.0207971015266-0.008997931312830.551264864440.1006345160180.597964398106-11.87121.26320.19
145.722627913012.917312873710.03770225721892.175308101269.53338519597.58250936585-0.6419420651930.3457527488930.893046261191-1.167077302870.2875927627831.20918510046-2.24666008223-1.045777239050.3849795649911.344800464610.177290695556-0.06454881240250.8160638205470.1995980506950.966137004382-20.81729.481-3.886
152.078085189830.3181775446022.218154309666.284538252732.050996362992.11407112749-1.24660416548-1.45468451210.511465715869-0.05659738361710.6049842128910.645901439279-0.566006949974-0.5028748945950.971153318541.245953810460.2171385960650.09588024183651.27421037825-0.1798249633220.945579033121-21.30632.61212.147
162.68426852665-2.53238636327-2.122731391612.033535568231.577308698034.22810388121-0.129550745311-1.41910684391-0.09622328695991.422167423081.044716374082.38084733306-0.62487060627-0.811284394626-0.4281570414251.204774486590.2308881321540.4443656155160.8696350543090.4380532665311.32740067124-22.64526.2469.862
177.24257954152-2.215929873020.08775938851782.03970051422-1.498142212674.77613576451-0.328094313135-0.490573940779-0.1059847652460.965013819810.4860939483170.29871244101-0.49890628615-0.24030869343-0.5580593377311.0921768751-0.0551804214044-0.01634753981410.734449234215-0.0140857744730.644727844039-6.31319.6278.199
181.990602503653.12455728696-1.154975849826.162407600481.510570554677.63705989229-1.247274357840.1332337061612.066162475050.1938241022380.5702247214032.45449988461-2.18103426301-0.5345054950461.023618559891.592122410940.3318761433050.03398357224130.8385994490410.3210664053682.09123021787-24.55735.2452.582
198.76420297172-0.1451299635563.123520724072.93721599719-1.862143944075.247129084270.09832827921710.436963388813-0.206317326095-0.1691632823590.08466500196120.1765745544230.471400583327-0.422575909054-0.2276450590860.713793395662-0.0149024707866-0.02250350408720.410300473069-0.02513144879430.333545839687-24.714-5.21625.031
200.03954563947270.211267144114-0.6905350296355.97172769585-6.633983218348.089992521610.2087028252641.711699554710.7181282359270.07864681462990.3981875454371.23501354028-0.572706920912-0.933391843727-0.5032349458340.5630136380860.123905741987-0.1545729325191.377263950070.453865939510.830117116258-34.6695.9258.794
212.659864096362.09308862389-0.8414809783871.857368886791.23481487883.405321026930.2741937830940.5207951615510.7927737194660.7645157693860.4035546887360.619605195606-0.70957734678-0.446930264838-0.6749091882320.8885820584640.2394424240450.04935380321150.7155148084330.2447816227590.709349500159-17.77720.987-0.842
225.088789002293.58628262296-2.991967853454.85271867281-1.591794928784.997011050370.1253224291190.5268688972620.529083726933-0.1232611373070.5524736516590.921194513319-0.24707283402-1.04252945605-0.6342974443690.7736871971590.140694487434-0.1185483671240.7863637182190.2452120444260.585405476782-21.60314.199-0.528
234.71762603548-3.32193270152-0.6736781041527.434978110927.116710737579.107206096930.1250719727950.1520227892050.0665092599585-0.0572943871212-0.345355039974-0.0122421091384-0.267114621212-0.006360398536610.2208148368550.767130792638-0.00579450690927-0.1791406893050.3083885899490.08895716385370.500627006784-37.99536.74-70.184
246.29419244445-1.42824522143-3.300147977478.01798820107-0.2140935117118.112017635070.0721598579780.0847335923365-0.373153263262-0.712284061804-0.003269981719610.3916789058280.35415404655-0.597766987738-0.07585050680510.618519149174-0.0225547471726-0.2148167783540.346741625788-0.02325783966190.459521607915-47.6128.42-70.908
252.52288525308-0.4391427525711.313266631131.41634342203-0.4742927798653.5053677589-0.00781294551250.3366132073760.322909267682-0.216584738-0.100734454332-0.216772209077-0.2896445924070.1055669172820.1694510788340.6911149384190.0818236392425-0.05008185689450.3267338511780.04053001316980.482050945566-42.28644.799-73.518
261.28250950863-1.17218130098-0.5573931231281.77683710015-0.5997111294422.707334074070.2175021873640.1220824189690.468511004104-0.182602627693-0.159922730928-0.0482573927416-0.482514851044-0.6351206187080.1470500268290.8574867658040.123419961876-0.08843863775320.4847055360970.01803081434170.484213768198-56.57348.797-77.462
274.962413346650.4684686463341.547473550.953501065074-0.8134137806522.507544047790.0339857514690.312070382607-0.0240682257290.0184604093783-0.274836345571-0.448087295901-0.26689217581-0.03799931305780.112456695190.9263330484910.0104142004275-0.1012718715860.3204899842020.08384845921810.470555866692-39.58342.185-76.325
285.276692264941.520767733842.890946806752.806983136420.3841216537015.03597508913-0.5410435328510.4417410971051.28049949435-0.402959385986-0.247767560034-0.0524212734963-1.24425193977-0.5147107635880.7161313624231.091801251470.203840922394-0.171115223730.532493976960.06278843251870.634244222544-54.09550.169-83.885
293.14302643847-0.547979611687-0.7935869196934.084004302111.169249772622.71253864460.127403600369-0.07554194418940.317607827065-0.187751484814-0.111597376445-0.704061691283-0.2325672341930.317281407824-0.02722105503820.601378258375-0.0383542596599-0.1733503727860.3068429950130.05956139344230.546809050226-26.03534.398-67.701
303.171633218810.543568670033-0.1401032676693.012956623342.852965578056.383943206260.02120687281490.9579205746930.310619566546-1.4433320499-0.037602142291-0.190890650307-1.18853705224-0.276298347625-0.04974907850661.177847493210.0978662102398-0.07507904149770.6456864260740.03203244653740.45345484356-45.25433.351-101.441
313.061179910086.065517364616.886217831168.739841259966.995926392962.63715231778-0.33026692977-0.6990106253321.16731982263-0.578267177883-0.7726935320431.09984364974-0.289733878499-0.54444655340.6608309903110.76540818491-0.113836092098-0.2498280441680.53937072654-0.05625023893090.643612143912-32.41930.934-61.561
324.67937697214-2.385085106450.9646468138873.95558312994-2.438422066825.079691379790.164384596859-0.875378371224-1.357960567070.2476935966120.331092232963-0.0296580915660.697066456063-0.520752411343-0.5825387785550.942470623385-0.155945493533-0.3602000048770.4665009230750.1750604753510.897392804815-32.6734.281-52.247
334.40538423844-1.492480627180.2299344615123.72468304994-1.710329124377.828166375010.536307345816-0.995793690462-0.7599546693560.6126497715710.199280789092-0.0195452137970.3262531159340.268475609125-0.3086963199170.89963703903-0.145324728299-0.3324005366120.4764014853320.132893344810.653383646859-27.14513.052-46.277
347.49757024514-4.075260148624.995702139384.55424480288-5.009190130557.168197264430.6984290059030.513041188915-0.718493996973-0.330893803117-0.0976314083225-0.387574027270.3088539261360.470656065481-0.2492506087840.8908426903040.00370681950295-0.2141138466030.453100795216-0.06014930215520.664753081969-21.99612.469-59.83
358.87848772112-4.574583474032.1114788852110.0272789346-3.654558406696.91058873370.5507456666040.300173541685-0.563842451185-1.39268854282-0.344426386218-0.3533075860420.5815983685320.34518251349-0.08324281214940.9565719094560.0337457347127-0.2952697822110.4107668217990.04740147792150.894648264686-26.2596.431-58.152
363.94720850794-5.45599202377-0.9562688934328.91744977143-1.095059485324.96091243633-0.106722792749-1.6236717245-0.7284010048730.698286789071-0.0505549447602-1.048351290690.7879552398941.1309647870.02175711570950.829253350048-0.123941037724-0.3535627799290.8725943781270.2744800577690.964391531883-19.4721.972-44.152
372.13285733625-4.985318721841.410476310597.55967837363-2.390909655365.10559056810.0767994250035-0.260455063225-0.9836705347690.4290748597720.2114937228630.4910130593650.5220298981460.268801322746-0.207951778150.944532956954-0.189531831617-0.3728786845920.5410420282880.1827786701350.967777582773-29.475.42-44.696
389.413462017353.904183518820.8200490655175.15623585551-4.821881631987.544760562140.129582147683-0.981744956866-2.03883832202-0.537591262088-0.397439239277-1.50956467428-0.147066380448-0.03527589143230.3710372095681.470876027430.004509277116840.1677320702620.8071970377920.2279306741751.03198560856-26.165-9.738-13.985
397.906319567652.21544733538-5.413328830626.74088960099-0.1750887431389.98918939388-1.235030128130.674309069197-0.26047867594-0.04602301159170.3286086539320.4421058534811.58113619534-0.7065995774010.5000611071571.263899008510.155154482347-0.0448771471151.072864954320.04785947104961.12700786008-32.869-13.269-28.063
404.067519464052.91071920644-2.998879351297.71600632199-0.06270780054831.98827280059-0.5722005680220.5607219057330.0453829808509-0.1789263254220.4185576155610.1018438232050.329437152198-0.4007756947610.406260235881.17727981685-0.0949818919485-0.2288171813480.9144395173260.07912943429411.06650926382-32.902-6.811-25.783
414.782742777613.55454569054-1.56107687432.048766084080.5780546750252.05514474879-0.4837481457780.563492353753-0.705024589036-0.3101191360530.473633527536-0.938429398007-0.2308306488290.8404329296880.06000776149160.856875413830.0499618452966-0.2179635907761.10601291568-0.1240486345710.960636369051-16.7210.039-29.762
427.527691525664.75385235603-7.767011582637.43562522939-3.965718831738.8799295678-1.05607640344-0.082513288305-1.80360250929-0.540696230536-0.237243850525-1.493420299520.667888685608-0.1560773558320.6246513169111.17119262099-0.1840767896710.2799787029770.9216259188350.09801602180731.92211485442-33.604-12.506-17.735
437.851473396480.623253584313-6.530032497042.82185164984-1.945856539553.20543909551-0.147289336225-0.7849904258-0.401456890783-0.0185071611098-0.141363318202-0.181272855848-0.2606936718260.4921167165870.313322054510.874475545167-0.0981693616929-0.2258079903480.6040818225830.03958842426560.525429216772-39.2822.481-38.941
444.10479520230.0760039828711-5.387709040242.67871500027-1.638959992898.817362771010.296129668678-0.1358117121990.1712932260910.0991354678704-0.1434341840530.1168314051-0.502578177993-0.466487353612-0.1121157086290.727416221876-0.0993720487037-0.2254159308190.531104817953-0.0240165724230.45717976863-41.04525.335-42.176
453.84090190576-4.930842696237.534020151167.84340903291-9.715089151442.125931337130.163556656342-0.81377308374-0.756463566358-0.2140575882610.4682795786591.025168295051.03128077987-0.862714852613-0.8164184057120.902721073132-0.1832791079980.04033010444790.9818073907990.02860540362830.613177292411-45.112.89-22.41
466.88273662673-1.24807613589-2.235019459991.249155487232.63506618664.30184376101-0.716801487818-0.106345498077-1.759320382210.7256893896970.4187359621530.2285696688670.6011610781910.4437066966470.4451512138331.0751314032-0.0102750154978-0.01397982204680.5780279444150.1799531850960.965551234823-24.97-1.206-17.839
478.05606884303-2.39421628792.796830111363.951018623740.7430909485837.922164615750.4026097982850.674700451238-1.52046706675-0.12536218408-0.2290338984920.6873667086270.978999951361-0.0896445285926-0.1915969610880.865939454901-0.06744854527290.02015863700840.540459325728-0.03745522086670.716005976389-28.6360.591-21.7
488.16461435023-4.222080589271.975415019346.83914591678-0.9927982043695.359396707020.0614730890594-0.753836052086-0.2041941361740.4852691333090.1362055795870.1396561032650.32375791979-0.065076914262-0.1730865194710.882406357186-0.0265628085137-0.0611116497410.6391049440040.1033427853830.388267467917-30.78510.955-13.034
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1( CHAIN A AND RESID 3:26 )A3 - 26
2X-RAY DIFFRACTION2( CHAIN A AND RESID 27:55 )A27 - 55
3X-RAY DIFFRACTION3( CHAIN A AND RESID 56:101 )A56 - 101
4X-RAY DIFFRACTION4( CHAIN A AND RESID 102:154 )A102 - 154
5X-RAY DIFFRACTION5( CHAIN A AND RESID 155:181 )A155 - 181
6X-RAY DIFFRACTION6( CHAIN B AND RESID 2:85 )B2 - 85
7X-RAY DIFFRACTION7( CHAIN B AND RESID 86:190 )B86 - 190
8X-RAY DIFFRACTION8( CHAIN C AND RESID 59:70 )C59 - 70
9X-RAY DIFFRACTION9( CHAIN D AND RESID 0:33 )D0 - 33
10X-RAY DIFFRACTION10( CHAIN D AND RESID 34:69 )D34 - 69
11X-RAY DIFFRACTION11( CHAIN D AND RESID 70:88 )D70 - 88
12X-RAY DIFFRACTION12( CHAIN D AND RESID 89:113 )D89 - 113
13X-RAY DIFFRACTION13( CHAIN D AND RESID 114:133 )D114 - 133
14X-RAY DIFFRACTION14( CHAIN D AND RESID 134:152 )D134 - 152
15X-RAY DIFFRACTION15( CHAIN D AND RESID 153:167 )D153 - 167
16X-RAY DIFFRACTION16( CHAIN D AND RESID 168:175 )D168 - 175
17X-RAY DIFFRACTION17( CHAIN D AND RESID 176:186 )D176 - 186
18X-RAY DIFFRACTION18( CHAIN D AND RESID 187:215 )D187 - 215
19X-RAY DIFFRACTION19( CHAIN E AND RESID 2:120 )E2 - 120
20X-RAY DIFFRACTION20( CHAIN E AND RESID 121:135 )E121 - 135
21X-RAY DIFFRACTION21( CHAIN E AND RESID 136:173 )E136 - 173
22X-RAY DIFFRACTION22( CHAIN E AND RESID 174:256 )E174 - 256
23X-RAY DIFFRACTION23( CHAIN F AND RESID 3:26 )F3 - 26
24X-RAY DIFFRACTION24( CHAIN F AND RESID 27:55 )F27 - 55
25X-RAY DIFFRACTION25( CHAIN F AND RESID 56:112 )F56 - 112
26X-RAY DIFFRACTION26( CHAIN F AND RESID 113:133 )F113 - 133
27X-RAY DIFFRACTION27( CHAIN F AND RESID 134:144 )F134 - 144
28X-RAY DIFFRACTION28( CHAIN F AND RESID 145:181 )F145 - 181
29X-RAY DIFFRACTION29( CHAIN G AND RESID 2:85 )G2 - 85
30X-RAY DIFFRACTION30( CHAIN G AND RESID 86:190 )G86 - 190
31X-RAY DIFFRACTION31( CHAIN H AND RESID 59:71 )H59 - 71
32X-RAY DIFFRACTION32( CHAIN I AND RESID 1:33 )I1 - 33
33X-RAY DIFFRACTION33( CHAIN I AND RESID 34:56 )I34 - 56
34X-RAY DIFFRACTION34( CHAIN I AND RESID 57:69 )I57 - 69
35X-RAY DIFFRACTION35( CHAIN I AND RESID 70:88 )I70 - 88
36X-RAY DIFFRACTION36( CHAIN I AND RESID 89:99 )I89 - 99
37X-RAY DIFFRACTION37( CHAIN I AND RESID 100:133 )I100 - 133
38X-RAY DIFFRACTION38( CHAIN I AND RESID 134:152 )I134 - 152
39X-RAY DIFFRACTION39( CHAIN I AND RESID 153:167 )I153 - 167
40X-RAY DIFFRACTION40( CHAIN I AND RESID 168:175 )I168 - 175
41X-RAY DIFFRACTION41( CHAIN I AND RESID 176:186 )I176 - 186
42X-RAY DIFFRACTION42( CHAIN I AND RESID 187:202 )I187 - 202
43X-RAY DIFFRACTION43( CHAIN J AND RESID 3:56 )J3 - 56
44X-RAY DIFFRACTION44( CHAIN J AND RESID 57:120 )J57 - 120
45X-RAY DIFFRACTION45( CHAIN J AND RESID 121:135 )J121 - 135
46X-RAY DIFFRACTION46( CHAIN J AND RESID 136:173 )J136 - 173
47X-RAY DIFFRACTION47( CHAIN J AND RESID 174:213 )J174 - 213
48X-RAY DIFFRACTION48( CHAIN J AND RESID 214:256 )J214 - 256

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