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- PDB-8trl: T cell recognition of citrullinated alpha-enolase peptide present... -

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Basic information

Entry
Database: PDB / ID: 8trl
TitleT cell recognition of citrullinated alpha-enolase peptide presented by HLA-DR4
Components
  • (HLA class II histocompatibility antigen, ...) x 2
  • Alpha-enolase
  • RA2.7 TCR alpha chain
  • RA2.7 TCR beta chain
KeywordsIMMUNE SYSTEM / immune receptor complex
Function / homology
Function and homology information


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 / 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 ...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 / 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 / positive regulation of monocyte differentiation / CD4 receptor binding / inflammatory response to antigenic stimulus / positive regulation of kinase activity / 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 / positive regulation of insulin secretion involved in cellular response to glucose stimulus / humoral immune response / macrophage differentiation / negative regulation of type II interferon production / Generation of second messenger molecules / immunological synapse / PD-1 signaling / epidermis development / T cell receptor binding / detection of bacterium / negative regulation of T cell proliferation / negative regulation of inflammatory response to antigenic stimulus / MHC class II antigen presentation / trans-Golgi network membrane / lumenal side of endoplasmic reticulum membrane / protein tetramerization / clathrin-coated endocytic vesicle membrane / ER to Golgi transport vesicle membrane / structural constituent of cytoskeleton / 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 / T cell receptor signaling pathway / early endosome membrane / positive regulation of canonical NF-kappaB signal transduction / adaptive immune response / positive regulation of MAPK cascade / positive regulation of viral entry into host cell / positive regulation of ERK1 and ERK2 cascade / lysosome / positive regulation of protein phosphorylation / immune response / Golgi membrane / lysosomal membrane / external side of plasma membrane / positive regulation of DNA-templated transcription / cell surface / signal transduction / extracellular space / extracellular exosome / membrane / plasma membrane
Similarity search - Function
MHC class II, beta chain, N-terminal / Class II histocompatibility antigen, beta domain / Class II histocompatibility antigen, beta domain / MHC class II, alpha chain, N-terminal / Class II histocompatibility antigen, alpha domain / Class II histocompatibility antigen, alpha domain / MHC class II, alpha/beta chain, N-terminal / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. ...MHC class II, beta chain, N-terminal / Class II histocompatibility antigen, beta domain / Class II histocompatibility antigen, beta domain / MHC class II, alpha chain, N-terminal / Class II histocompatibility antigen, alpha domain / Class II histocompatibility antigen, alpha domain / MHC class II, alpha/beta chain, N-terminal / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulin-like fold
Similarity search - Domain/homology
ACETATE ION / FORMIC ACID / HLA class II histocompatibility antigen, DR alpha chain / HLA class II histocompatibility antigen, DRB1 beta chain
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsLim, J.J. / Loh, T.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 9, 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

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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: Alpha-enolase
I: RA2.7 TCR alpha chain
J: RA2.7 TCR beta chain
D: HLA class II histocompatibility antigen, DR alpha chain
E: HLA class II histocompatibility antigen, DRB1 beta chain
F: Alpha-enolase
G: RA2.7 TCR alpha chain
H: RA2.7 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)195,60534
Polymers191,80810
Non-polymers3,79824
Water6,179343
1
A: HLA class II histocompatibility antigen, DR alpha chain
B: HLA class II histocompatibility antigen, DRB1 beta chain
C: Alpha-enolase
I: RA2.7 TCR alpha chain
J: RA2.7 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,21115
Polymers95,9045
Non-polymers1,30710
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: HLA class II histocompatibility antigen, DR alpha chain
E: HLA class II histocompatibility antigen, DRB1 beta chain
F: Alpha-enolase
G: RA2.7 TCR alpha chain
H: RA2.7 TCR beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)98,39419
Polymers95,9045
Non-polymers2,49014
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)185.857, 58.546, 216.479
Angle α, β, γ (deg.)90.000, 113.600, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y

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Components

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

#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 CF

#3: Protein/peptide Alpha-enolase


Mass: 1421.467 Da / Num. of mol.: 2
Fragment: UNP residues 10-22 with modified residue citrulline (CIR) at position 15
Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)

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Protein , 2 types, 4 molecules IGJH

#4: Protein RA2.7 TCR alpha chain


Mass: 22717.113 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli BL21(DE3) (bacteria)
#5: Protein RA2.7 TCR beta chain


Mass: 28404.611 Da / Num. of mol.: 2
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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Sugars , 3 types, 6 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.: 1
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)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose- ...2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-alpha-D-mannopyranose-(1-6)-[alpha-D-mannopyranose-(1-3)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 1114.016 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DManpa1-6[DManpa1-3]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,6,5/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3-1/a4-b1_b4-c1_c3-d1_c6-e1_e4-f1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{[(4+1)][b-D-GlcpNAc]{}}}}}LINUCSPDB-CARE
#8: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


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

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Non-polymers , 4 types, 361 molecules

#9: Chemical ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C2H3O2
#10: Chemical
ChemComp-FMT / FORMIC ACID


Mass: 46.025 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: CH2O2
#11: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C3H8O3
#12: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 343 / 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: 2.87 Å3/Da / Density % sol: 57.12 % / Description: rod-like
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / Details: 4-10% Tacsimate, 18-23% w/v PEG3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Feb 22, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9537 Å / Relative weight: 1
ReflectionResolution: 2.4→45.87 Å / Num. obs: 84275 / % possible obs: 100 % / Redundancy: 6.2 % / Biso Wilson estimate: 53.65 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.074 / Net I/σ(I): 12.5
Reflection shellResolution: 2.4→2.44 Å / Rmerge(I) obs: 0.875 / Num. unique obs: 4524 / CC1/2: 0.721

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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: 2.4→45.87 Å / SU ML: 0.3095 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 24.1698
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2344 4121 4.89 %
Rwork0.2096 80142 -
obs0.2108 84263 99.96 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 62.89 Å2
Refinement stepCycle: LAST / Resolution: 2.4→45.87 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12325 0 249 343 12917
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.003112890
X-RAY DIFFRACTIONf_angle_d0.594817600
X-RAY DIFFRACTIONf_chiral_restr0.04451994
X-RAY DIFFRACTIONf_plane_restr0.00432272
X-RAY DIFFRACTIONf_dihedral_angle_d13.87374401
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.4-2.430.30171500.27312776X-RAY DIFFRACTION100
2.43-2.460.27561480.27532711X-RAY DIFFRACTION99.97
2.46-2.490.30791410.28092738X-RAY DIFFRACTION100
2.49-2.520.28041340.27882752X-RAY DIFFRACTION99.93
2.52-2.560.3041540.29962749X-RAY DIFFRACTION100
2.56-2.590.32421160.27592707X-RAY DIFFRACTION100
2.59-2.630.2991380.28192767X-RAY DIFFRACTION100
2.63-2.670.30831400.27152794X-RAY DIFFRACTION99.97
2.67-2.720.26591390.25022703X-RAY DIFFRACTION100
2.72-2.760.30491500.24162734X-RAY DIFFRACTION99.93
2.76-2.810.2721310.23982733X-RAY DIFFRACTION99.9
2.81-2.870.26311570.22722749X-RAY DIFFRACTION100
2.87-2.930.22941520.23182751X-RAY DIFFRACTION100
2.93-2.990.29231330.24262736X-RAY DIFFRACTION100
2.99-3.060.2571230.23742783X-RAY DIFFRACTION100
3.06-3.140.26511280.24532768X-RAY DIFFRACTION99.86
3.14-3.220.29071280.23912754X-RAY DIFFRACTION100
3.22-3.320.24331700.22712706X-RAY DIFFRACTION100
3.32-3.420.25371400.20572769X-RAY DIFFRACTION100
3.42-3.540.25551610.19422739X-RAY DIFFRACTION100
3.54-3.690.22331570.19312758X-RAY DIFFRACTION100
3.69-3.850.22841350.19842781X-RAY DIFFRACTION100
3.85-4.060.22711470.20182759X-RAY DIFFRACTION100
4.06-4.310.19071540.17982760X-RAY DIFFRACTION99.97
4.31-4.640.17651520.16372779X-RAY DIFFRACTION100
4.64-5.110.17171400.16652804X-RAY DIFFRACTION100
5.11-5.850.23321240.19792831X-RAY DIFFRACTION99.97
5.85-7.360.2581570.2282809X-RAY DIFFRACTION99.97
7.36-45.870.22051220.19742942X-RAY DIFFRACTION99.38
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)
11.93110989757-0.449244209432-1.681461631493.920481752760.1221461783792.626839732710.132822601113-0.063920343488-0.193649737872-0.112612172848-0.07866368318030.01078049650230.178717771616-0.0788262338227-0.08406710100460.2603459411520.01741098430080.02065285663180.290948770320.004596131162820.48876168396419.243-23.10941.758
23.293866725-0.133331492695-0.827109223613.699273077330.9037121407185.128538456280.196286111914-0.14630395337-0.0279303792548-0.116280678624-0.292919884249-0.549975902787-0.2746917656360.7083680669740.1048055213740.309908825473-0.001152575030890.01451127678480.3725070459160.0925702875530.44265653541127.814-14.80538.086
31.81433464575-0.605015688354-0.7888769027371.114002123770.0524356382033.58312178337-0.1719896846030.0457761915454-0.4638485874350.0545764024156-0.0436703009858-0.02219110148650.646207607530.1778197309520.2480082917530.3699602988780.0494149593332-0.003630633284490.2826914794540.02322415579820.5402334992824.249-32.12436.863
41.124216016360.756435543953-1.964140877012.84230663321-0.4025262222432.98276539739-0.03535787667960.0533276711725-0.359937434714-0.0128658537141-0.0598908108017-0.1043276535950.5599536334830.3595536612940.09872058964570.4237062438510.0640010129179-0.07098240985670.4202417776990.02426408169690.39657307241827.916-30.85332.16
53.005245699121.1138071888-2.759095746811.31590539224-1.051225062255.33694607254-0.349642032846-0.00450959246178-1.06636642628-0.181386425807-0.216337326433-0.2845045663730.9712453226330.7235594242570.6509302227460.4919295585310.1599229198290.03248059773380.4734852074350.03921669114490.67669260246733.114-33.67524.545
60.9921414354920.47843926103-0.05221071765991.27952038537-1.558052936822.50331323906-0.4717422113330.198116899895-1.07275770791-0.121751166383-0.105405444003-0.0377409649531.053877923810.2800715185340.6456837073390.9834039816830.2271199427290.1702638135440.488029909446-0.07992396742590.8113247261129.128-41.84526.024
72.751959862680.606402539532-1.423720625792.425208349910.223675539223.590160008080.00756849841102-0.0881921267514-0.2298040002330.0409510590117-0.1673067696720.1408532054830.0640756722587-0.2600006239590.1374943545690.2143282410330.01628809225840.004871124241170.2557757424940.02050890811090.3289738287888.464-19.84145.748
81.138166864110.858450307435-0.5419994608184.121575859671.219101880346.781091556810.01590199985450.404794839657-0.149682487293-0.439151016275-0.04807619984730.264908009510.0889405292047-0.2277960381580.05791366631470.4180713583690.0907924749198-0.07282229528620.497221446960.009401563446230.41482372614219.916-19.20612.284
92.052079658190.250319414018-1.517160797943.67357531090.2262348868123.239473098540.06487668989060.629856799657-0.110182235529-0.830337803519-0.04883295483690.4315669751350.0738456585396-0.7525195460230.01035225519150.4487903129710.0652435216404-0.1073931272910.561176770349-0.005651603597390.46470901635717.886-21.6778.18
102.105186796427.6606083-5.320250139357.043499795690.7141922131638.15793034845-0.01675288134970.4020402556590.826942072773-1.215222000330.6139117490751.78803071748-0.390461568174-0.378485008095-0.5699684565660.4409587232180.0843373749997-0.04625824821770.3448949123540.126880187010.45380283900520.042-7.88843.095
118.141656021260.802382525040.986251747012.05515889663-1.40693356314.60819694323-0.088849324546-1.07690584538-0.5489622530210.623037359718-0.08345109172480.1052964790810.532485720318-0.3857542168530.2507052632930.4630728571540.09503118569320.0865568828740.4069201255630.08395592227550.3949671287811.41-23.56857.736
121.80351954651-0.1833157111160.7272617803523.440300260542.930891386937.230566706730.0615362234305-0.2992438413120.417227061211-0.381505865398-0.0155348275395-0.132963442412-1.46532619555-0.2005100999810.02042795393240.6533021479050.02241819929690.01142536276110.3681655588380.006966679078530.46817458579313.8568.55867.823
134.302118078390.1963071302130.4485339996911.922367981960.2158690723812.029346774470.5729388921040.279261948511-0.9624521453720.143230533336-0.581469845317-0.1000258343870.47289145043-0.215832282953-0.08005842146681.45635728854-0.1278298390840.07859503017131.09572092824-0.09354981642391.1440924765129.28823.46585.441
141.882835245560.5595725493381.161176665531.24085296253-1.539952933164.839583032820.0856691932997-0.2862817200250.5532449920851.413473530.222092670628-0.626977084446-0.874254228548-0.601921810146-0.2528555579511.176798626460.201612816427-0.2785576994930.820739873426-0.2433542491171.0051341546713.24216.38888.193
153.627614058440.3048934079850.6701109055740.595653920911-0.7583334725741.22283162241-0.519431333222-0.4222172453080.4704184062920.6728478239770.762951144452-1.07690302314-0.561892105330.606088655526-0.3588399767621.44906029610.0903015032891-0.3929553541710.820942503402-0.3729493814271.0062161145315.43319.40589.15
162.6369414603-3.089665262511.248961117083.43440862694-1.393306303520.513029815026-0.5547505561760.3281297186970.2510712158540.984834498452-0.310286480593-0.666198679479-0.4550400019740.1218966996790.4611373027431.22983704357-0.108361337119-0.1803047068850.930578387623-0.08672608312081.3503255382323.77130.44590.683
174.419917434130.8537958227541.514371618672.673835394781.080967342262.675913386040.0236839726431-2.13531864464-0.2018791065230.312551959983-0.287798424536-0.4608740352220.24912648680.4291361075970.1695967027630.5173716625680.0765763865244-0.0184122772151.061452201630.1197778919590.44167037457328.178-10.59581.47
182.84895017277-0.4627470672131.021093983673.017474597110.7648462411493.721896164430.116905524143-0.732431844157-0.1961341474140.188322458741-0.000162690456958-0.181353931147-0.1036965887160.374620448909-0.06819437941350.2911890234340.02251443905920.01668769648660.5632936445390.08668505624090.30710549959724.139-11.31969.827
198.534529694332.486116593343.553649446525.012795985273.096878703865.04291403443-0.1570236835610.393348251755-0.423230962715-0.08442992890990.82578253997-0.833149252090.009502332026951.23512630013-0.6892586565710.5148098164610.1577947981820.1045685709790.8356763354540.01924757622510.4469213736231.935-16.38965.287
204.2395488231-0.775302147990.8692646686451.454834903140.9400655311742.32176672528-0.204971133738-0.408963083403-0.2193301677710.06547513716120.320092318051-0.1763537701670.286842657820.838090045841-0.06953047178560.422444757750.1133103553350.001970415478340.7580505960040.08627229497560.35855613130128.642-12.63274.071
211.60769735278-0.148755536069-0.5522964911541.872383751241.070535723353.12445175327-0.136129483198-0.7810682768720.3666667507330.1190789458640.0505861403509-0.0545266119554-0.1521722988470.4524913194590.08554901131030.2892989016020.02385775193730.02557067141870.6596821328060.0124327563120.39042052115624.427-6.89576.543
223.079601049750.840811700274-1.011063852070.253857572637-0.01520909777083.633102247270.443050742837-0.4972653846591.00767620954-1.07256192358-0.09846532072690.099778256746-1.734740909720.232588968952-0.3572052277361.408949962130.305507632039-0.3285517552431.33113112058-0.5403239075371.0039034300715.77519.646100.862
233.82812463995-1.990975602440.6879588396743.55538587590.4895702602541.95384614138-0.867964481078-0.2658455921010.3303664437910.4314551312350.965393562911-0.390579800836-0.6248496138020.364590454493-0.08353909488250.7325167144480.108820417503-0.08349846324371.18269340042-0.2059828485760.54103800541522.1436.32793.991
241.81463435939-1.768596011180.6562045728022.68901664410.8459721375272.17535110924-0.438153212606-0.829556552007-0.3737234501880.05584554849420.105460587999-0.292433618636-1.02214805940.6454528103090.3039727997810.77247527589-0.00243781403942-0.2141850114921.09012346888-0.0480725725080.62959846949420.2928.07890.414
250.408880380663-1.042357012780.9856446814823.49094306908-0.6215301006462.07708489002-1.13165593457-1.088907392620.34913530381.193240423761.016396553180.0433761290336-0.672792583019-0.04150862226030.07554715583250.9159618008290.334330718289-0.04587896788791.24401347437-0.2208963637660.62556297397714.8019.699.275
263.40811869696-1.735294297341.811887733930.978543060688-1.037068656411.051587186780.164948813599-0.1527624049280.1695315428770.255982164190.304717021289-0.8194852062570.5790494503361.37245418165-0.2027392080290.6074906757960.158905423766-0.1351719461611.62162223592-0.2009078623430.76987021390336.47-8.42696.021
271.99041375447-0.1520666518-0.8851669163042.506894262140.7995993290320.518009646057-0.939970264653-0.3840263323360.3410350028281.486413319280.6339818922680.16885552295-0.60617427512-0.3815701211610.3214153156741.047637016780.477072074625-0.08667185098751.6405971613-0.1217195429840.57476349758317.637.244105.456
281.752050077930.1720898020411.120570106084.772282994321.527921933583.562066533750.099164788549-0.0649035746240.36074101647-0.0574564064525-0.114645465364-0.03125627412060.0249161689024-0.1110759654050.03667732038790.2809882718150.0435015822362-0.0623473721390.255063792627-0.05617704239850.432336465038-25.544-1.53529.726
293.82185982250.4606613552290.04504829248842.88151166912-2.313961870034.09736039998-0.00408514182727-0.0647116980186-0.18231354592-0.391064390346-0.003542362285880.4069453618390.347671432856-0.5695573674950.004751417921310.407890207524-0.00874994545148-0.06394187382960.367199734651-0.07657228475060.410396937818-34.574-9.4526.81
304.708350069773.600507720020.9977025348656.254636033260.3049969515591.921676492990.0229822713856-0.4340764286410.5740393003080.783539783062-0.0387736807353-0.0307340438167-0.07406070756490.0763537705701-0.00179139730050.407679779030.0795030295424-0.0534151929330.36200386177-0.1409919615040.543574606956-22.6621.64242.264
313.21358796469-0.0259921279161.944872798481.45134253731-0.2254619414733.66803623261-0.3567156524020.5135430867780.57119227813-0.289792616560.0637335255894-0.163929030378-0.6585653681050.1943102569430.3208131403240.3717075245850.06961744925710.02868200779340.279437904510.05090589075780.491315845941-32.0089.58517.451
321.933507499480.423339780170.4473801404731.97250927010.5775581219562.741125683990.07451481754870.136922971880.559656186878-0.104287064568-0.0753136738505-0.0719919680829-0.452203319138-0.3130184936350.01248250889630.3767605484650.07651978298530.002678233777550.333538386673-0.02020673826150.45935499925-35.9518.70421.781
334.231795861230.09280249921751.912620134192.37754034271-0.04164928659992.90503076722-0.2997044328730.2606414217540.933134166068-0.2274719859060.07283129086140.151319253242-0.957052535334-0.3726839660190.2354757426840.5768492549560.15065516815-0.03884912435750.4172940962450.08031341154630.624330132391-39.20612.60514.679
343.417204506690.8718123261181.437256674781.4051743635-0.8074492587713.842944415040.02244172270080.1284956965550.2079942086750.00298542988808-0.0517296786565-0.2687332040110.3453014386930.5309932133840.03653275307160.2575299391610.0795165451513-0.01774168017970.31195540182-0.04932284482750.396251855041-13.875-4.44732.865
353.02560928887-1.271877327631.120584644325.10950063401-1.360008097268.072970472260.5816635352780.2508361132630.200388469151-1.0540654101-0.307541948916-0.03403105616990.403434354366-0.320586148967-0.2089709345920.6203068937780.07653060806020.02919770581370.483439781378-0.09270754428060.402054620663-32.039-6.9563.197
362.62789637267-0.178753953742-0.9983634589562.218654605932.370184103984.124990969180.3153112870060.3978483964840.525972508921-0.9620038910540.00971334258654-0.232640075544-0.86522424538-0.050149900872-0.3072679381550.645933134670.08503657213450.08277648170640.4137377601650.02908700411390.406427034549-27.637-4.088-4.415
372.062810149614.889529813732.407977343237.80481922652-2.148927739447.58738608748-0.3133522431450.268838766407-1.03709326573-1.254408654190.548969713508-0.7889678796711.436773684350.41145224929-0.2504054133860.5552279007970.01247487820670.04732783256820.292848727835-0.06428259577060.441116447305-26.796-16.71731.036
387.520710921661.5211348767-0.2769355901337.265031223290.5181489089423.669669520250.236493169276-0.6954513831240.9758194267880.0624132249926-0.0356698859525-0.532775683585-0.4258306918860.353082673578-0.2040462941010.3457010032320.121974170679-0.0237095958180.432058370237-0.1467234019320.47626160795-15.566-1.59344.419
392.487219271721.43284369844-0.7231043029792.1991874562-0.8719123554662.97716882246-0.179708115509-0.40103496117-0.455148581534-0.4352524863790.2417243629840.3901230682710.545242163018-0.363792800286-0.04852804190270.590708000695-0.09755034392430.04750086444560.380286776527-0.02332030458470.536319518946-21.005-38.11951.785
402.13681910489-0.6106494878270.2522576582186.29303963793-2.523116867823.383412673720.153015753382-0.000852541379723-0.279506719828-1.01126002606-0.3137418447290.002262567860320.7214224324960.3405223568330.2007428077870.4773751983320.06653515120260.04600126949250.3098534397260.003785176952750.359771295514-16.314-29.85247.553
412.628383998320.762070450998-1.071135872313.61572959576-0.6777638442074.67589477806-0.0240643446901-0.279939607874-0.0298385565439-0.3342551155330.06372148934180.1316255046590.360468735752-0.322903305726-0.06837327850480.37911354424-0.03832807143290.03839322752190.431129661951-0.09043907409810.363117058201-21.446-32.30454.722
429.60051000647-1.90476494951-4.824418941799.282835464023.459245605378.83960189641-0.21471111867-1.730060627580.1853364682390.1251410708540.402515277014-0.350880612217-1.36697920618-0.0482078486997-0.1644578637611.5172910414-0.168769325614-0.1222517236971.112833447660.1638013535270.732654994941-24.026-45.53689.485
431.2343034738-0.6997908139691.321939205893.647215915940.7133967698362.802366507580.246589339396-0.284342409679-0.3012399530570.269605585824-0.2622199515950.3484172520230.810254575455-0.75253011785-0.03071152171790.850343454337-0.2500013626530.02739618305031.037747332280.189561260480.656743549387-24.289-47.79276.567
441.33611630639-0.650620227257-0.1482567375935.23894408566-2.282601009723.956085184980.0241072415305-1.039374043080.2658141396590.6008820735950.04915039776020.740892933691-0.2808917638080.0838015520833-0.04743829865820.42931263927-0.01079349990680.06098904067990.66407051658-0.1344751154430.459620552804-26.997-13.36363.597
452.45462936671.70521883447-1.915187692644.50527137387-1.691660482162.462851216850.1908553266440.1465836600570.571431666375-0.3836977706450.3197868517121.65386269471-0.0357322524916-0.527547553395-0.4176794750130.4171268170490.0219928091594-0.1159223545210.602767801575-0.08880441694780.640057938959-31.39-9.26552.055
463.95200615649-2.499219990550.7335613544064.98963849019-1.03301513378.09196936227-0.002056896938520.0597090866979-0.2307836088120.1398585777930.6425819682410.213529338819-0.876077773642-0.507982286278-0.5838618794980.5894304916450.1025160792410.1538730678630.689466038264-0.0748893761630.649396660622-31.864-5.92561.117
474.270688667911.44647105867-0.1563885011833.17318462486-0.5575317025612.54123864074-0.0800834359391-1.072751468170.5147451847020.09308021151420.3709517037550.9688684538070.0294728104905-0.262011146936-0.3355333673080.4618116375840.0553660135760.09650550723710.666940066827-0.03775629783260.68498041549-33.429-16.46663.064
481.25908553735-0.1840806717980.7096986589624.22409832517-1.958540161012.951452777880.149659342753-0.474523007599-0.09223234775260.5071440586590.04711224438080.530883200891-0.301225597252-0.808593081387-0.1894158043610.341670392071-0.002962898274570.07588016174230.64077135607-0.09790665585110.396350310971-26.806-17.53564.49
491.80166958809-0.395730684821-1.385069597382.65241744485-0.02943288587972.707014696540.252335777414-0.225476991866-0.2832249681850.337449148158-0.2400334491980.2656458629950.13851734541-0.239264012078-0.0262683912780.587629887723-0.1835025229810.05582511314831.095758059430.157771054470.531318536944-23.283-35.3281.191
502.677000017370.0203504461613-0.5152180691962.2400024130.03929941880561.599952699510.230608481228-0.906440848805-0.2823244944710.464614836248-0.384908191726-0.5039713331190.2716388970030.6102869662670.2227625112580.749246571413-0.12290708369-0.001318391790531.267748661520.2480723996710.531377929041-14.654-35.91786.239
511.980624282020.811250710419-0.794871473972.24218124236-0.7905216403831.57756953317-0.01119385363-0.951308815452-0.04512659800121.28961495980.2174801448220.553078223766-0.668374624493-0.14763872146-0.1316869860631.10239056291-0.130347838860.1981846915151.27809391988-0.05700629976170.499846785861-28.273-22.6388.391
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 56:123 )A56 - 123
4X-RAY DIFFRACTION4( CHAIN A AND RESID 124:144 )A124 - 144
5X-RAY DIFFRACTION5( CHAIN A AND RESID 145:166 )A145 - 166
6X-RAY DIFFRACTION6( CHAIN A AND RESID 167:181 )A167 - 181
7X-RAY DIFFRACTION7( CHAIN B AND RESID 3:89 )B3 - 89
8X-RAY DIFFRACTION8( CHAIN B AND RESID 90:133 )B90 - 133
9X-RAY DIFFRACTION9( CHAIN B AND RESID 134:190 )B134 - 190
10X-RAY DIFFRACTION10( CHAIN C AND RESID 10:14 )C10 - 14
11X-RAY DIFFRACTION11( CHAIN C AND RESID 16:22 )C16 - 22
12X-RAY DIFFRACTION12( CHAIN I AND RESID 2:158 )I2 - 158
13X-RAY DIFFRACTION13( CHAIN I AND RESID 159:168 )I159 - 168
14X-RAY DIFFRACTION14( CHAIN I AND RESID 169:183 )I169 - 183
15X-RAY DIFFRACTION15( CHAIN I AND RESID 184:192 )I184 - 192
16X-RAY DIFFRACTION16( CHAIN I AND RESID 193:215 )I193 - 215
17X-RAY DIFFRACTION17( CHAIN J AND RESID 1:18 )J1 - 18
18X-RAY DIFFRACTION18( CHAIN J AND RESID 19:57 )J19 - 57
19X-RAY DIFFRACTION19( CHAIN J AND RESID 58:79 )J58 - 79
20X-RAY DIFFRACTION20( CHAIN J AND RESID 80:107 )J80 - 107
21X-RAY DIFFRACTION21( CHAIN J AND RESID 108:135 )J108 - 135
22X-RAY DIFFRACTION22( CHAIN J AND RESID 136:151 )J136 - 151
23X-RAY DIFFRACTION23( CHAIN J AND RESID 152:173 )J152 - 173
24X-RAY DIFFRACTION24( CHAIN J AND RESID 174:199 )J174 - 199
25X-RAY DIFFRACTION25( CHAIN J AND RESID 200:226 )J200 - 226
26X-RAY DIFFRACTION26( CHAIN J AND RESID 227:244 )J227 - 244
27X-RAY DIFFRACTION27( CHAIN J AND RESID 245:256 )J245 - 256
28X-RAY DIFFRACTION28( CHAIN D AND RESID 3:26 )D3 - 26
29X-RAY DIFFRACTION29( CHAIN D AND RESID 27:55 )D27 - 55
30X-RAY DIFFRACTION30( CHAIN D AND RESID 56:76 )D56 - 76
31X-RAY DIFFRACTION31( CHAIN D AND RESID 77:112 )D77 - 112
32X-RAY DIFFRACTION32( CHAIN D AND RESID 113:144 )D113 - 144
33X-RAY DIFFRACTION33( CHAIN D AND RESID 145:181 )D145 - 181
34X-RAY DIFFRACTION34( CHAIN E AND RESID 2:86 )E2 - 86
35X-RAY DIFFRACTION35( CHAIN E AND RESID 87:122 )E87 - 122
36X-RAY DIFFRACTION36( CHAIN E AND RESID 123:188 )E123 - 188
37X-RAY DIFFRACTION37( CHAIN F AND RESID 10:14 )F10 - 14
38X-RAY DIFFRACTION38( CHAIN F AND RESID 16:22 )F16 - 22
39X-RAY DIFFRACTION39( CHAIN G AND RESID 2:18 )G2 - 18
40X-RAY DIFFRACTION40( CHAIN G AND RESID 19:99 )G19 - 99
41X-RAY DIFFRACTION41( CHAIN G AND RESID 100:134 )G100 - 134
42X-RAY DIFFRACTION42( CHAIN G AND RESID 135:147 )G135 - 147
43X-RAY DIFFRACTION43( CHAIN G AND RESID 148:216 )G148 - 216
44X-RAY DIFFRACTION44( CHAIN H AND RESID 1:49 )H1 - 49
45X-RAY DIFFRACTION45( CHAIN H AND RESID 50:71 )H50 - 71
46X-RAY DIFFRACTION46( CHAIN H AND RESID 72:91 )H72 - 91
47X-RAY DIFFRACTION47( CHAIN H AND RESID 92:107 )H92 - 107
48X-RAY DIFFRACTION48( CHAIN H AND RESID 108:135 )H108 - 135
49X-RAY DIFFRACTION49( CHAIN H AND RESID 136:201 )H136 - 201
50X-RAY DIFFRACTION50( CHAIN H AND RESID 202:226 )H202 - 226
51X-RAY DIFFRACTION51( CHAIN H AND RESID 227:256 )H227 - 256

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