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- PDB-4p2r: Crystal structure of the 5cc7 TCR in complex with 5c1/I-Ek -

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Basic information

Entry
Database: PDB / ID: 4p2r
TitleCrystal structure of the 5cc7 TCR in complex with 5c1/I-Ek
Components
  • (5cc7 T-cell receptor ...) x 2
  • 5c1 peptide
  • H-2 class II histocompatibility antigen, E-K alpha chain
  • MHC class II E-beta-k
KeywordsIMMUNE SYSTEM / T cell receptor / peptide-MHC complex
Function / homology
Function and homology information


immunoglobulin mediated immune response / peptide antigen assembly with MHC class II protein complex / MHC class II protein complex / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / peptide antigen binding / positive regulation of T cell activation / MHC class II protein complex binding / late endosome membrane / adaptive immune response ...immunoglobulin mediated immune response / peptide antigen assembly with MHC class II protein complex / MHC class II protein complex / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / peptide antigen binding / positive regulation of T cell activation / MHC class II protein complex binding / late endosome membrane / adaptive immune response / lysosome / external side of plasma membrane / lysosomal membrane / plasma membrane
Similarity search - Function
Class II Histocompatibility Antigen, M Beta Chain; Chain B, domain 1 / Class II Histocompatibility Antigen, M Beta Chain; Chain B, domain 1 / 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 ...Class II Histocompatibility Antigen, M Beta Chain; Chain B, domain 1 / Class II Histocompatibility Antigen, M Beta Chain; Chain B, domain 1 / 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 / Roll / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
H-2 class II histocompatibility antigen, E-K alpha chain / MHC class II antigen IEk-beta
Similarity search - Component
Biological speciesMus musculus (house mouse)
synthetic construct (others)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 3.295 Å
AuthorsBirnbaum, M.E. / Ozkan, E. / Garcia, K.C.
CitationJournal: Cell / Year: 2014
Title: Deconstructing the Peptide-MHC Specificity of T Cell Recognition.
Authors: Birnbaum, M.E. / Mendoza, J.L. / Sethi, D.K. / Dong, S. / Glanville, J. / Dobbins, J. / Ozkan, E. / Davis, M.M. / Wucherpfennig, K.W. / Garcia, K.C.
History
DepositionMar 4, 2014Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 21, 2014Provider: repository / Type: Initial release
Revision 1.1Jun 11, 2014Group: Database references
Revision 1.2Jan 14, 2015Group: Database references
Revision 1.3Feb 25, 2015Group: Derived calculations
Revision 1.4Sep 27, 2017Group: Author supporting evidence / Derived calculations ...Author supporting evidence / Derived calculations / Other / Source and taxonomy / Structure summary
Category: entity / entity_src_gen ...entity / entity_src_gen / pdbx_audit_support / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_oper_list
Item: _entity.pdbx_description / _entity_src_gen.pdbx_alt_source_flag ..._entity.pdbx_description / _entity_src_gen.pdbx_alt_source_flag / _pdbx_database_status.pdb_format_compatible / _pdbx_struct_assembly.oligomeric_details / _pdbx_struct_oper_list.symmetry_operation
Revision 1.5Nov 1, 2017Group: Author supporting evidence / Category: pdbx_struct_assembly_auth_evidence
Revision 1.6Jul 29, 2020Group: Data collection / Derived calculations ...Data collection / Derived calculations / Refinement description / Structure summary
Category: chem_comp / entity ...chem_comp / entity / pdbx_chem_comp_identifier / pdbx_entity_nonpoly / refine_hist / struct_conn / struct_site / struct_site_gen
Item: _chem_comp.name / _chem_comp.type ..._chem_comp.name / _chem_comp.type / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_role
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 1.7Dec 27, 2023Group: Data collection / Database references / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 1.8Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: H-2 class II histocompatibility antigen, E-K alpha chain
B: MHC class II E-beta-k
C: 5c1 peptide
D: 5cc7 T-cell receptor alpha chain
E: 5cc7 T-cell receptor beta chain
F: H-2 class II histocompatibility antigen, E-K alpha chain
G: MHC class II E-beta-k
H: 5c1 peptide
I: 5cc7 T-cell receptor alpha chain
J: 5cc7 T-cell receptor beta chain
K: H-2 class II histocompatibility antigen, E-K alpha chain
L: MHC class II E-beta-k
M: 5c1 peptide
N: 5cc7 T-cell receptor alpha chain
O: 5cc7 T-cell receptor beta chain
P: H-2 class II histocompatibility antigen, E-K alpha chain
Q: MHC class II E-beta-k
R: 5c1 peptide
S: 5cc7 T-cell receptor alpha chain
T: 5cc7 T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)408,34825
Polymers407,24220
Non-polymers1,1065
Water00
1
A: H-2 class II histocompatibility antigen, E-K alpha chain
B: MHC class II E-beta-k
C: 5c1 peptide
D: 5cc7 T-cell receptor alpha chain
E: 5cc7 T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,2537
Polymers101,8105
Non-polymers4422
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
F: H-2 class II histocompatibility antigen, E-K alpha chain
G: MHC class II E-beta-k
H: 5c1 peptide
I: 5cc7 T-cell receptor alpha chain
J: 5cc7 T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,0326
Polymers101,8105
Non-polymers2211
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
K: H-2 class II histocompatibility antigen, E-K alpha chain
L: MHC class II E-beta-k
M: 5c1 peptide
N: 5cc7 T-cell receptor alpha chain
O: 5cc7 T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,2537
Polymers101,8105
Non-polymers4422
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
P: H-2 class II histocompatibility antigen, E-K alpha chain
Q: MHC class II E-beta-k
R: 5c1 peptide
S: 5cc7 T-cell receptor alpha chain
T: 5cc7 T-cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)101,8105
Polymers101,8105
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)261.601, 101.867, 214.642
Angle α, β, γ (deg.)90.00, 94.89, 90.00
Int Tables number5
Space group name H-MC121
DetailsTHE BIOLOGICAL ASSEMBLY WAS DETERINED BY SURFACE PLASMA RESONANCE

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Components

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Protein , 2 types, 8 molecules AFKPBGLQ

#1: Protein
H-2 class II histocompatibility antigen, E-K alpha chain


Mass: 23618.467 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P04224
#2: Protein
MHC class II E-beta-k


Mass: 24433.174 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: H2-Eb1 / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: Q31163

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5cc7 T-cell receptor ... , 2 types, 8 molecules DINSEJOT

#4: Protein
5cc7 T-cell receptor alpha chain


Mass: 22765.146 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli BL21 (bacteria) / Strain (production host): BL21
#5: Protein
5cc7 T-cell receptor beta chain


Mass: 29610.090 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)

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Protein/peptide / Sugars , 2 types, 9 molecules CHMR

#3: Protein/peptide
5c1 peptide


Mass: 1383.612 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
#6: 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.: 5 / 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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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.47 Å3/Da / Density % sol: 64.59 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop
Details: 0.2M Potassium citrate, 18% PEG 3350, 4% 1,3 butanediol

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL11-1 / Wavelength: 0.97945 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 19, 2013
RadiationProtocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97945 Å / Relative weight: 1
ReflectionResolution: 3.29→39.81 Å / Num. obs: 84239 / % possible obs: 98.8 % / Redundancy: 6.8 % / Rsym value: 0.143 / Net I/σ(I): 10.9
Reflection shellResolution: 3.29→3.36 Å / Redundancy: 5.8 % / Rmerge(I) obs: 1.356 / Mean I/σ(I) obs: 1.3 / % possible all: 84.9

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Processing

SoftwareName: PHENIX / Version: (phenix.refine: 1.8.4_1496) / Classification: refinement
RefinementResolution: 3.295→39.454 Å / SU ML: 0.38 / σ(F): 1.33 / Phase error: 25.05 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2431 4213 5 %
Rwork0.2117 --
obs0.2133 84239 98.67 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.295→39.454 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25581 0 70 0 25651
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00726332
X-RAY DIFFRACTIONf_angle_d0.81635764
X-RAY DIFFRACTIONf_dihedral_angle_d12.8999414
X-RAY DIFFRACTIONf_chiral_restr0.0383889
X-RAY DIFFRACTIONf_plane_restr0.0044715
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.295-3.33230.41251050.35621967X-RAY DIFFRACTION74
3.3323-3.37150.39171390.31862686X-RAY DIFFRACTION100
3.3715-3.41260.30851330.30882719X-RAY DIFFRACTION100
3.4126-3.45570.31481280.31112646X-RAY DIFFRACTION99
3.4557-3.50120.29491570.28822683X-RAY DIFFRACTION99
3.5012-3.54910.29011310.27732645X-RAY DIFFRACTION99
3.5491-3.59980.30331430.27212673X-RAY DIFFRACTION98
3.5998-3.65350.30871100.26382716X-RAY DIFFRACTION100
3.6535-3.71050.28751170.26692692X-RAY DIFFRACTION100
3.7105-3.77130.29651400.25942725X-RAY DIFFRACTION100
3.7713-3.83630.28751450.25712665X-RAY DIFFRACTION100
3.8363-3.9060.28711520.24512694X-RAY DIFFRACTION100
3.906-3.9810.27011490.23442643X-RAY DIFFRACTION100
3.981-4.06220.24351390.22662676X-RAY DIFFRACTION100
4.0622-4.15040.26231520.22912689X-RAY DIFFRACTION100
4.1504-4.24690.25141490.21222727X-RAY DIFFRACTION100
4.2469-4.3530.23211330.19642656X-RAY DIFFRACTION99
4.353-4.47050.20151660.1822655X-RAY DIFFRACTION99
4.4705-4.60190.17341090.17122700X-RAY DIFFRACTION100
4.6019-4.75020.20751570.17062696X-RAY DIFFRACTION100
4.7502-4.91960.20951440.17282689X-RAY DIFFRACTION100
4.9196-5.11620.18071180.17712743X-RAY DIFFRACTION100
5.1162-5.34850.21881630.18452666X-RAY DIFFRACTION100
5.3485-5.62980.23951550.19292705X-RAY DIFFRACTION99
5.6298-5.98130.2571520.21582652X-RAY DIFFRACTION99
5.9813-6.44130.24111410.21732715X-RAY DIFFRACTION100
6.4413-7.08620.24351490.20212711X-RAY DIFFRACTION100
7.0862-8.10380.21551540.18412716X-RAY DIFFRACTION99
8.1038-10.18090.2261390.16932723X-RAY DIFFRACTION98
10.1809-39.45710.23771440.21032753X-RAY DIFFRACTION97
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)
15.2965.23340.50086.9043-0.95042.906-0.0699-0.3326-0.9252-0.2507-0.17060.19160.11950.32510.28830.82360.19430.04910.65710.02750.8283-51.4083-15.255442.4402
27.75023.9730.7356.0518-0.05752.9443-0.24820.9573-0.5796-0.93150.2513-0.4309-0.13130.01310.02890.73580.15790.09650.7356-0.02580.7698-49.7862-14.502434.7565
34.7884-1.83020.45874.45980.82891.5683-0.2357-0.2555-0.7908-0.08060.2394-0.17030.21170.3245-0.080.74160.1590.17420.73020.09781.1183-40.2153-27.446647.1366
46.29582.61740.86174.92861.90014.70480.0528-0.583-1.53370.9991-0.0416-1.61160.72590.263-0.12330.87150.30590.11340.92140.13691.4502-33.2305-34.53650.8628
52.54135.98270.47737.90430.83552.82990.588-0.57720.01920.5433-0.32250.4329-0.14450.1934-0.28380.81990.1008-0.02720.57070.08990.7484-53.2074-9.504147.7278
66.5311-6.05391.40728.3666-0.99413.3769-0.2951-0.47490.85630.7526-0.0002-0.2983-0.69430.09790.23130.94040.02820.03290.6848-0.02090.7023-52.88332.210749.8532
73.42470.5692-0.63374.26360.18741.7566-0.0362-0.1774-0.8592-0.17180.11241.20910.3196-0.1946-0.11240.76350.06130.03440.61740.07081.1004-62.291-22.777944.8404
85.82321.55993.55646.6785-1.21137.44420.7204-1.6578-0.24991.3304-0.38341.05490.9659-0.7982-0.4151.3146-0.06760.26951.08360.21151.4113-59.7055-39.951658.3385
93.60114.5053-0.42496.9843-1.18874.2385-0.10050.61090.3896-0.6896-0.09620.23240.0337-0.1820.07610.72080.09450.10940.71060.02840.8525-55.7237-6.417535.2222
107.0367-2.62742.72816.2137-4.32774.68670.09590.44150.2329-0.11740.05550.0834-0.26-0.2999-0.1680.92560.18150.06250.91960.00930.7622-75.85247.406524.1951
114.90991.807-1.28983.4943-0.57655.3507-0.10991.41590.1859-0.55070.04440.5654-0.2573-0.91730.0971.45510.43260.03011.86920.30871.6483-85.419728.71740.5337
124.4294-0.33390.84283.9546-4.25487.7080.17130.9247-0.1082-0.3369-0.1983-0.4311-0.06580.4849-0.01441.02750.23250.18141.0680.03930.9034-53.358410.654415.0259
136.8847-0.7993-2.43654.32010.04794.52210.42270.76110.8002-0.0699-0.03270.5249-0.54050.0329-0.42131.39920.31460.17991.58130.52841.0448-69.602432.99154.3651
149.1363-5.61740.82587.3064-2.04542.462-0.0326-1.06120.43820.74060.1479-0.3711-0.33280.2846-0.15181.1604-0.03430.0990.92-0.04590.7976-49.8426-0.670778.7177
153.1533.5752-1.41893.9065-1.9232.02240.3114-0.65210.61080.3034-0.0056-0.969-0.66220.7165-0.22481.1951-0.2419-0.13291.2337-0.14581.1231-37.145712.82770.4292
164.52810.26330.12454.1742-0.01954.36530.4117-0.87460.95840.18790.1857-1.1661-0.99770.8278-0.48751.474-0.30760.17811.2712-0.26251.4617-35.610716.263275.1205
173.9115-5.21274.01277.9634-2.56957.48720.57030.0312-0.18490.7483-0.28620.0123-0.45271.0108-0.22570.891-0.03230.05730.94120.01390.795-44.1648-4.213970.271
188.6758-3.27233.3173.9012-0.42754.84630.68381.08390.4083-0.152-0.69340.3280.00280.4517-0.18340.8559-0.0120.09460.71320.0440.731-55.4368-5.462264.5713
195.23493.6608-0.48365.14413.57434.9385-0.12810.1009-0.95650.10290.2623-0.55630.06550.5936-0.10350.85230.14660.05750.7322-0.00590.8264-47.2272-16.086564.6079
209.75330.3080.50164.2101-0.43967.6957-0.2685-0.0799-0.8360.63080.89061.21980.001-0.8577-0.64650.85750.0710.00480.77180.12330.8684-61.033-16.057369.923
213.24250.6964-1.08973.8915-2.3931.10620.23970.17341.2133-0.00250.32820.7194-0.8391-0.2668-0.50021.53820.07270.23980.7853-0.07151.2797-58.614618.052965.6641
225.1047-0.5163-0.63927.1247-0.92712.36710.86210.81711.4321-1.7708-0.6398-0.0855-0.86460.1833-0.15851.93940.15940.4230.9460.04971.5188-53.912726.604258.4309
235.78613.88251.37174.0093-1.1263.0398-0.7016-0.9523-1.01671.85830.74130.3818-0.5125-0.4039-0.27721.11680.26550.05870.89690.00720.6423-55.1009-9.376578.3748
248.44943.9455-1.57425.3064-2.59263.77270.2876-0.3234-0.71770.0825-0.01870.13760.1878-0.2189-0.26241.01770.15070.04680.89530.18930.9604-76.6572-24.996381.1332
252.913-2.2460.03592.46920.6474.425-0.2272-0.5438-0.5850.08470.38510.85080.2398-1.2061-0.16991.718-0.257-0.10311.64160.4461.9258-92.2392-48.434898.9922
265.00110.7941-2.35572.751-1.29675.8002-0.0777-0.3616-0.734-0.0590.65710.08170.8488-0.2551-0.54451.40010.15940.04411.0830.28441.2101-56.9757-34.568995.6457
271.15181.7667-2.2035.6287-3.31174.83330.3489-0.54560.21060.9056-0.12840.0556-0.26370.6833-0.21941.24470.0293-0.01351.17440.21111.0825-58.2279-26.742196.8557
286.62821.61983.69923.54350.95226.12410.4618-0.1496-0.6191-0.09120.09020.41130.9277-0.0033-0.58961.7155-0.0602-0.02481.2570.3531.2197-75.8695-52.246100.1109
293.64760.28514.26224.6683-0.45617.8750.89-0.0615-1.1647-0.00870.0487-0.01730.5883-0.1878-0.73890.72090.23970.11911.16880.1610.9872-122.10345.677343.6962
305.50051.95495.26124.80764.3289.40210.9218-0.6225-1.2971-0.96310.6170.7203-0.9729-1.4971-1.31951.07270.4064-0.01011.14120.12071.2848-131.42349.526436.1774
311.88332.78370.73284.08222.10786.5347-0.2497-0.34710.8725-0.4607-0.03020.5504-0.0322-0.93570.35730.7930.3344-0.01771.16050.06931.3135-125.417717.28938.9588
329.69131.7911.39244.76684.39754.54740.36970.02440.9636-0.80260.2134-1.1321-1.62590.7509-0.27170.98170.0623-0.09270.91870.21771.3242-116.720120.697540.0033
337.42396.00162.10987.92613.644.0855-0.34430.7473-0.2094-1.5367-0.13541.53610.27550.15020.29261.00170.3348-0.1061.4723-0.12051.2462-131.03112.456926.5039
345.5005-0.4121-0.77545.38792.10634.23950.1282-0.6435-0.27740.2734-0.1036-0.51870.3172-0.4305-0.14650.79620.37350.131.22170.26011.3493-139.278112.305951.4362
352.6406-2.7293-3.39063.86265.66449.1421-0.1143-0.86170.1882-1.2460.9459-0.0401-0.87330.8797-0.8360.66510.2904-0.06131.2217-0.16131.1127-144.590815.597145.6822
368.1948-4.36620.37529.1399-0.94812.13350.90390.09660.7248-0.7744-0.72210.2491-0.18271.0624-0.14580.98890.0819-0.03931.27770.10211.2559-145.254526.173347.4944
375.181.78051.5837.65640.0624.0279-0.4599-1.56620.09530.09840.5954-0.3224-0.41540.3297-0.10690.76470.2592-0.03571.22120.05381.1274-137.534116.095650.7196
383.38131.4652.84595.60842.10132.78620.2599-1.1705-0.03461.1963-0.78550.70480.9251-0.54150.34810.95540.36930.16761.40220.20691.4947-148.29814.279952.339
399.03864.32626.2154.95682.68734.73730.0207-0.70810.213-0.12990.26140.67820.1719-0.3555-0.27690.7920.24350.07771.3233-0.02521.239-130.40220.863339.1108
402.17681.85621.013.28221.15942.4770.76780.2525-0.75560.1781-0.33340.15160.6008-0.0818-0.49610.94080.2775-0.11691.0268-0.05811.2554-122.1868-6.220640.1195
416.1034-1.2404-4.39915.376-1.57635.776-0.89761.6427-1.7075-1.9647-0.24130.2651.1075-0.91570.85110.90760.3306-0.191.6132-0.48451.6461-125.4082-12.480128.7072
422.96270.2299-0.01515.53352.63934.3345-0.0884-0.07710.8231-0.9433-0.1214-0.3136-0.34611.3280.17360.76360.276-0.03251.3289-0.35891.4135-111.9667-4.25631.7141
431.6604-2.6345-1.96797.84263.42974.8756-0.13720.69750.85190.43751.1542-0.4014-0.46681.5815-0.83260.70880.2351-0.03461.1824-0.01531.069-110.39859.421342.8513
445.10610.1372-1.34934.33910.70152.74530.6097-1.97930.71911.0631-0.0698-0.514-0.5041-0.8934-0.52331.15880.28470.02472.0984-0.21420.9637-123.745619.357664.0398
453.99835.10042.85696.86553.56292.0004-0.4069-1.8594-1.89573.8046-1.9064-1.37960.3226-1.82591.28941.56710.3318-0.0872.52030.35521.286-121.364712.274468.9764
469.05020.62350.87383.40581.81214.0944-0.3601-1.385-1.8564-1.79841.28770.1479-2.31730.9161-0.49382.9646-0.3373-0.21782.47180.07711.0531-127.31438.681779.6725
477.90482.3397-0.24397.6763.9258.80481.0975-1.75620.09851.6123-0.38650.94990.82630.3796-0.59761.21550.15440.13681.89030.03871.1711-127.244814.557566.4691
484.6912-1.5757-4.64997.60811.20934.57581.6379-2.3817-0.11070.5413-0.84140.3717-0.18312.221-0.52541.2745-0.04890.01352.7749-0.22421.2705-118.856820.405473.2972
492.37054.76315.5384.10594.0847.6254-0.6569-0.1074-0.2565-1.10710.00630.3958-0.8731-0.43440.6390.93450.4065-0.02551.27-0.14311.2711-119.45675.24430.6585
506.047-0.222-5.05692.25231.03245.6717-0.04720.6204-0.6109-0.2975-0.11330.2284-0.0991-0.2870.18570.91660.2703-0.09671.3363-0.06470.9371-96.02220.876918.5043
516.02480.17742.50157.526-4.44794.5948-0.75381.13170.4612-0.56280.0714-1.0657-0.4586-0.90810.74641.45830.1390.05091.9606-0.33171.3674-78.96720.988-9.9545
523.36331.6292-3.75992.786-2.54517.3142-0.12941.22910.2126-0.61880.32960.5089-0.1557-0.8896-0.17781.23070.3897-0.30032.1615-0.09821.2434-115.20557.39034.6162
534.677-1.8696-0.65045.1474-0.63041.3130.04481.5992-0.4053-0.6731-0.12210.5376-0.2094-0.97940.02671.50370.1283-0.17242.7037-0.41271.1254-94.8177-2.8515-14.1913
548.78615.3962-4.46684.8351-5.31767.34250.04381.217-1.8739-0.2118-0.1192-0.1652-0.1807-0.84060.01831.05820.0824-0.30470.9531-0.15181.6776-116.157-23.775148.855
552.0388-1.1522-6.85484.21711.5274.9173-0.52561.7361.47660.89591.2853-0.03241.594-1.2087-1.12741.20270.0482-0.39271.41750.10262.0012-125.5244-28.817351.9904
562.5459-0.3846-2.46365.33341.49768.6575-0.0895-0.067-1.07331.0758-0.18040.09810.66650.48130.40361.52430.1216-0.37931.0052-0.04752.1528-115.4888-36.8850.9369
578.9541-6.2654-0.58299.35321.10497.2296-0.0694-0.8301-0.43851.359-0.25550.99540.03640.29160.4311.0502-0.02460.02751.34340.36682.0603-128.6088-22.92561.9756
582.93660.51521.23910.035-0.1083.12510.1595-0.2876-0.1641-0.6804-0.74591.2660.3371-3.13540.81921.2897-0.0434-0.49131.784-0.05292.4473-138.3129-15.162247.692
597.02413.56821.99544.3955-2.22826.9328-1.4423-0.2393-1.5752-1.54221.15340.56231.0913-0.36070.48261.91610.0697-0.29341.5117-0.49452.0626-122.2141-38.674226.0356
600.6801-0.4291-0.40282.3138-0.1420.28180.17090.21271.0914-1.05230.0616-0.57440.4370.4014-0.58061.75960.2892-0.86681.6072-0.84512.3389-126.0891-31.743733.9757
612.9517-0.081-2.80438.3148-2.39373.10030.37171.37550.016-0.5064-0.1863-0.40242.4263-2.76070.11.6575-0.248-0.38631.7395-0.29291.9467-134.6992-34.215638.1278
624.8772.28046.44574.00552.21648.93280.9665-1.5807-1.8219-0.8504-1.72561.00740.3659-0.91790.3331.6294-0.0719-0.44661.638-0.25622.6301-133.9025-44.662535.3386
633.4119-0.04752.43144.10952.07858.33030.60390.9669-0.9077-0.5819-0.47090.78391.2939-0.5407-0.09191.52820.0779-0.54741.4269-0.37812.2871-128.0083-34.14834.8337
645.0164-5.0486-6.55638.0486.10588.62171.60142.2101-0.5849-0.5494-1.11990.76050.6537-2.4147-0.33381.5536-0.0693-0.48381.7509-0.18562.2719-136.5167-30.863930.372
655.2158-3.3131-3.1015.65141.9263.41280.51560.21320.4651-0.0488-0.16840.51680.0554-0.0173-0.28511.11760.1884-0.11521.02220.01071.31-119.0195-17.86150.4914
663.63433.57722.89325.08072.60276.0978-0.2214-0.6385-0.1611-0.21770.18920.8183-0.6787-0.84280.07660.99120.29380.04751.070.17181.4296-121.591-8.731757.7159
677.1148-2.7978-4.62514.67142.22816.65860.5472-0.8194-1.1947-0.0717-0.34750.4230.29470.3402-0.06530.9150.1123-0.08191.00510.05931.3676-109.3689-14.695463.4401
681.7895-0.3016-0.2121.13381.54324.44240.46811.0898-0.8905-0.88370.35490.01950.47661.375-0.79221.79120.4807-0.37511.6018-0.46241.993-106.6933-30.680932.8373
690.6314-0.83810.50411.04651.61994.35990.65830.32640.2863-0.48660.4214-0.58210.11931.228-1.0921.76820.4143-0.04781.8851-0.27951.7618-108.6513-29.341820.8481
705.7493-5.3739-4.8455.18174.79874.5746-2.0561-1.637-2.68071.48521.83641.31711.5021-0.00590.04581.04890.1460.04871.22590.21751.8747-116.2454-24.739561.3487
713.36290.00452.71.62850.12895.85920.1813-0.5724-0.5885-0.0976-0.33420.59570.4176-0.32410.21561.02130.0943-0.00241.11560.31471.252-97.3757-23.717578.4909
722.6843-0.5239-2.4069.21960.6222.2957-0.0534-1.3118-0.44281.754-0.62820.2392-0.7007-0.77110.63431.1055-0.12580.10661.41470.24431.4614-105.7423-16.924684.5879
735.22071.21074.43627.75444.71287.26360.2711-0.4695-0.2291-0.5061.0692-1.3361-1.8688-0.4567-0.68281.06610.15140.09671.20540.26421.0859-97.8685-12.713473.824
746.4172.98713.10018.78274.1716.13550.28980.9269-0.6436-0.37330.29970.7163-0.15110.9509-0.5531.06280.1943-0.14391.11860.21581.1833-95.1624-21.143870.1944
754.93051.10463.67855.46892.714.4508-0.4952-0.0838-0.0162-0.03250.57131.0401-0.92860.1619-0.28590.99530.05870.261.36410.44341.4073-98.3945-17.776384.1848
767.41010.3663.69383.9438-0.58798.5320.4334-1.058-1.77690.05690.89931.0992-0.6677-1.541-1.12321.19510.05980.1431.07270.38891.6129-108.1399-29.133972.2177
772.30066.15236.82239.77657.06356.34340.5361-1.7533-0.7577-0.0067-0.6953-1.12390.1047-0.4866-0.10481.4490.2030.25831.81910.33121.1916-87.569-15.729198.1549
783.0302-3.67130.21976.29731.76171.9354-1.5938-1.38670.89091.32950.8135-0.17661.6284-0.13710.95011.91220.27930.062.0202-0.10561.3447-94.2346-17.8104119.38
798.75755.6331-4.08055.1503-6.19092.0723-0.98140.0668-2.29261.14740.4209-2.76260.2797-1.57340.591.9796-0.01730.36061.7076-0.02051.8389-88.2843-26.4811108.4479
805.32144.6708-4.13194.6525-3.73936.89110.1268-0.861-0.82161.02790.1397-0.1321-0.1208-0.1427-0.12231.41180.1011-0.07951.74010.04221.4658-93.5449-19.3892110.9492
812.437-1.97891.59641.8992-0.87831.97340.38361.92520.87270.04530.807-0.9177-0.36790.2213-1.34882.231-0.1133-0.25262.27910.08951.9992-82.2461-22.1544114.7719
822.95750.20741.18223.7296-2.6918.94130.2036-0.6976-0.83190.3609-0.04850.6060.6057-0.9865-0.18231.2208-0.12290.11541.75210.49761.8264-120.4855-27.486185.2655
833.78652.67642.85798.75713.84794.07840.4827-1.0408-0.34811.73260.58860.62670.5846-0.9522-1.04361.94970.12180.27281.85230.40561.2127-106.1924-20.9936110.8736
845.64832.98030.374.8261-1.29552.69290.0303-0.9519-0.13710.64050.14270.75560.0813-1.3362-0.17181.75420.18950.43352.14620.33271.3101-109.4435-18.6395111.6587
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 26 )
2X-RAY DIFFRACTION2chain 'A' and (resid 27 through 76 )
3X-RAY DIFFRACTION3chain 'A' and (resid 77 through 153 )
4X-RAY DIFFRACTION4chain 'A' and (resid 154 through 180 )
5X-RAY DIFFRACTION5chain 'B' and (resid 3 through 32 )
6X-RAY DIFFRACTION6chain 'B' and (resid 33 through 64 )
7X-RAY DIFFRACTION7chain 'B' and (resid 65 through 122 )
8X-RAY DIFFRACTION8chain 'B' and (resid 123 through 189 )
9X-RAY DIFFRACTION9chain 'C' and (resid -3 through 10 )
10X-RAY DIFFRACTION10chain 'D' and (resid 0 through 115 )
11X-RAY DIFFRACTION11chain 'D' and (resid 116 through 198 )
12X-RAY DIFFRACTION12chain 'E' and (resid 0 through 123 )
13X-RAY DIFFRACTION13chain 'E' and (resid 124 through 244 )
14X-RAY DIFFRACTION14chain 'F' and (resid 1 through 76 )
15X-RAY DIFFRACTION15chain 'F' and (resid 77 through 102 )
16X-RAY DIFFRACTION16chain 'F' and (resid 103 through 180 )
17X-RAY DIFFRACTION17chain 'G' and (resid 3 through 18 )
18X-RAY DIFFRACTION18chain 'G' and (resid 19 through 32 )
19X-RAY DIFFRACTION19chain 'G' and (resid 33 through 64 )
20X-RAY DIFFRACTION20chain 'G' and (resid 65 through 77 )
21X-RAY DIFFRACTION21chain 'G' and (resid 78 through 132 )
22X-RAY DIFFRACTION22chain 'G' and (resid 133 through 189 )
23X-RAY DIFFRACTION23chain 'H' and (resid -3 through 10 )
24X-RAY DIFFRACTION24chain 'I' and (resid 0 through 115 )
25X-RAY DIFFRACTION25chain 'I' and (resid 116 through 198 )
26X-RAY DIFFRACTION26chain 'J' and (resid 0 through 30 )
27X-RAY DIFFRACTION27chain 'J' and (resid 31 through 123 )
28X-RAY DIFFRACTION28chain 'J' and (resid 124 through 244 )
29X-RAY DIFFRACTION29chain 'K' and (resid 1 through 14 )
30X-RAY DIFFRACTION30chain 'K' and (resid 15 through 26 )
31X-RAY DIFFRACTION31chain 'K' and (resid 27 through 45 )
32X-RAY DIFFRACTION32chain 'K' and (resid 46 through 55 )
33X-RAY DIFFRACTION33chain 'K' and (resid 56 through 76 )
34X-RAY DIFFRACTION34chain 'K' and (resid 77 through 112 )
35X-RAY DIFFRACTION35chain 'K' and (resid 113 through 123 )
36X-RAY DIFFRACTION36chain 'K' and (resid 124 through 134 )
37X-RAY DIFFRACTION37chain 'K' and (resid 135 through 160 )
38X-RAY DIFFRACTION38chain 'K' and (resid 161 through 180 )
39X-RAY DIFFRACTION39chain 'L' and (resid 3 through 18 )
40X-RAY DIFFRACTION40chain 'L' and (resid 19 through 51 )
41X-RAY DIFFRACTION41chain 'L' and (resid 52 through 64 )
42X-RAY DIFFRACTION42chain 'L' and (resid 65 through 77 )
43X-RAY DIFFRACTION43chain 'L' and (resid 78 through 88 )
44X-RAY DIFFRACTION44chain 'L' and (resid 89 through 122 )
45X-RAY DIFFRACTION45chain 'L' and (resid 123 through 132 )
46X-RAY DIFFRACTION46chain 'L' and (resid 133 through 144 )
47X-RAY DIFFRACTION47chain 'L' and (resid 145 through 177 )
48X-RAY DIFFRACTION48chain 'L' and (resid 178 through 189 )
49X-RAY DIFFRACTION49chain 'M' and (resid -3 through 10 )
50X-RAY DIFFRACTION50chain 'N' and (resid 0 through 115 )
51X-RAY DIFFRACTION51chain 'N' and (resid 116 through 198 )
52X-RAY DIFFRACTION52chain 'O' and (resid 3 through 123 )
53X-RAY DIFFRACTION53chain 'O' and (resid 124 through 244 )
54X-RAY DIFFRACTION54chain 'P' and (resid 2 through 14 )
55X-RAY DIFFRACTION55chain 'P' and (resid 15 through 26 )
56X-RAY DIFFRACTION56chain 'P' and (resid 27 through 55 )
57X-RAY DIFFRACTION57chain 'P' and (resid 56 through 76 )
58X-RAY DIFFRACTION58chain 'P' and (resid 77 through 87 )
59X-RAY DIFFRACTION59chain 'P' and (resid 88 through 102 )
60X-RAY DIFFRACTION60chain 'P' and (resid 103 through 112 )
61X-RAY DIFFRACTION61chain 'P' and (resid 113 through 123 )
62X-RAY DIFFRACTION62chain 'P' and (resid 124 through 134 )
63X-RAY DIFFRACTION63chain 'P' and (resid 135 through 166 )
64X-RAY DIFFRACTION64chain 'P' and (resid 167 through 180 )
65X-RAY DIFFRACTION65chain 'Q' and (resid 3 through 32 )
66X-RAY DIFFRACTION66chain 'Q' and (resid 33 through 64 )
67X-RAY DIFFRACTION67chain 'Q' and (resid 65 through 77 )
68X-RAY DIFFRACTION68chain 'Q' and (resid 78 through 132 )
69X-RAY DIFFRACTION69chain 'Q' and (resid 133 through 189 )
70X-RAY DIFFRACTION70chain 'R' and (resid -3 through 10 )
71X-RAY DIFFRACTION71chain 'S' and (resid 0 through 36 )
72X-RAY DIFFRACTION72chain 'S' and (resid 37 through 48 )
73X-RAY DIFFRACTION73chain 'S' and (resid 49 through 63 )
74X-RAY DIFFRACTION74chain 'S' and (resid 64 through 73 )
75X-RAY DIFFRACTION75chain 'S' and (resid 74 through 90 )
76X-RAY DIFFRACTION76chain 'S' and (resid 91 through 101 )
77X-RAY DIFFRACTION77chain 'S' and (resid 102 through 115 )
78X-RAY DIFFRACTION78chain 'S' and (resid 116 through 134 )
79X-RAY DIFFRACTION79chain 'S' and (resid 135 through 149 )
80X-RAY DIFFRACTION80chain 'S' and (resid 150 through 183 )
81X-RAY DIFFRACTION81chain 'S' and (resid 184 through 198 )
82X-RAY DIFFRACTION82chain 'T' and (resid 3 through 108 )
83X-RAY DIFFRACTION83chain 'T' and (resid 109 through 161 )
84X-RAY DIFFRACTION84chain 'T' and (resid 162 through 244 )

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