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- PDB-4p2q: Crystal structure of the 5cc7 TCR in complex with 5c2/I-Ek -

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Basic information

Entry
Database: PDB / ID: 4p2q
TitleCrystal structure of the 5cc7 TCR in complex with 5c2/I-Ek
Components
  • (5cc7 T-cell receptor ...) x 2
  • 5c2 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


peptide antigen assembly with MHC class II protein complex / MHC class II protein complex / peptide antigen binding / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / positive regulation of T cell activation / MHC class II protein complex binding / late endosome membrane / adaptive immune response / lysosomal 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 / Immunoglobulins / Roll / Immunoglobulin-like fold / 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 / MOLECULAR REPLACEMENT / Resolution: 3.3 Å
AuthorsBirnbaum, M.E. / Ozkan, E. / Garcia, K.C.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) United States
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 20, 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_audit_support.funding_organization / _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 1.6Dec 25, 2019Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.7Jul 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 1.8Dec 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

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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: 5c2 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: 5c2 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: 5c2 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: 5c2 peptide
S: 5cc7 T-cell receptor alpha chain
T: 5cc7 T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)408,87225
Polymers407,76620
Non-polymers1,1065
Water0
1
A: H-2 class II histocompatibility antigen, E-K alpha chain
B: MHC class II E-beta-k
C: 5c2 peptide
D: 5cc7 T-cell receptor alpha chain
E: 5cc7 T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,3847
Polymers101,9415
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: 5c2 peptide
I: 5cc7 T-cell receptor alpha chain
J: 5cc7 T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,1636
Polymers101,9415
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: 5c2 peptide
N: 5cc7 T-cell receptor alpha chain
O: 5cc7 T-cell receptor beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)102,3847
Polymers101,9415
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: 5c2 peptide
S: 5cc7 T-cell receptor alpha chain
T: 5cc7 T-cell receptor beta chain


Theoretical massNumber of molelcules
Total (without water)101,9415
Polymers101,9415
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)262.900, 102.210, 214.110
Angle α, β, γ (deg.)90.00, 95.04, 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 (E. coli) / Strain (production host): BL21(DE3)
#5: Protein
5cc7 T-cell receptor beta chain


Mass: 29647.047 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)

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

#3: Protein/peptide
5c2 peptide


Mass: 1477.622 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: Escherichia coli (E. coli) / 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 / N-Acetylglucosamine


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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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION

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Sample preparation

CrystalDensity Matthews: 3.49 Å3/Da / Density % sol: 64.74 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop
Details: 0.2M potassium citrate, 18% PEG 3350, 4% tert-butanol

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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 18, 2013
RadiationMonochromator: Single crystal Si(111) / Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97945 Å / Relative weight: 1
ReflectionResolution: 3.3→39.63 Å / Num. obs: 84684 / % possible obs: 99.3 % / Redundancy: 7.1 % / Rmerge(I) obs: 0.177 / Net I/σ(I): 9.3
Reflection shellResolution: 3.3→3.36 Å / Redundancy: 6.7 % / Rmerge(I) obs: 1.98 / Mean I/σ(I) obs: 1 / % possible all: 96.5

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Processing

SoftwareName: PHENIX / Version: (phenix.refine: 1.8.4_1496) / Classification: refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.3→39.63 Å / SU ML: 0.44 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 25.08 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2357 4232 5 %
Rwork0.1881 --
obs0.1905 84684 99.11 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.3→39.63 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms25597 0 70 0 25667
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00526344
X-RAY DIFFRACTIONf_angle_d0.88835766
X-RAY DIFFRACTIONf_dihedral_angle_d12.9969428
X-RAY DIFFRACTIONf_chiral_restr0.0373877
X-RAY DIFFRACTIONf_plane_restr0.0044717
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.3-3.33760.40121270.36772376X-RAY DIFFRACTION90
3.3376-3.37680.38331310.30992709X-RAY DIFFRACTION100
3.3768-3.4180.30091340.28622694X-RAY DIFFRACTION100
3.418-3.46120.31821240.30892651X-RAY DIFFRACTION99
3.4612-3.50680.29031540.27172657X-RAY DIFFRACTION99
3.5068-3.55480.32411420.26122656X-RAY DIFFRACTION99
3.5548-3.60550.32261440.26412627X-RAY DIFFRACTION98
3.6055-3.65930.34311040.26332713X-RAY DIFFRACTION100
3.6593-3.71640.35371180.28922706X-RAY DIFFRACTION99
3.7164-3.77730.25911400.23062696X-RAY DIFFRACTION100
3.7773-3.84240.2961440.2092644X-RAY DIFFRACTION100
3.8424-3.91220.26911530.22122713X-RAY DIFFRACTION99
3.9122-3.98740.25771410.20652650X-RAY DIFFRACTION100
3.9874-4.06870.23681450.18762672X-RAY DIFFRACTION100
4.0687-4.15710.23021570.1842720X-RAY DIFFRACTION100
4.1571-4.25370.20881440.1732700X-RAY DIFFRACTION100
4.2537-4.35990.26831320.15832657X-RAY DIFFRACTION100
4.3599-4.47760.15821660.14242651X-RAY DIFFRACTION98
4.4776-4.60920.1621100.12782698X-RAY DIFFRACTION100
4.6092-4.75780.17641520.12852687X-RAY DIFFRACTION100
4.7578-4.92750.19061500.13162727X-RAY DIFFRACTION100
4.9275-5.12440.12561170.13442711X-RAY DIFFRACTION100
5.1244-5.35710.19671640.14432683X-RAY DIFFRACTION100
5.3571-5.63880.22171530.15762739X-RAY DIFFRACTION100
5.6388-5.9910.24641520.18262635X-RAY DIFFRACTION99
5.991-6.45170.25151450.18712723X-RAY DIFFRACTION100
6.4517-7.09760.24821450.17942716X-RAY DIFFRACTION100
7.0976-8.1170.21771570.16992716X-RAY DIFFRACTION100
8.117-10.19780.22751430.16372744X-RAY DIFFRACTION99
10.1978-39.67660.25611440.2242781X-RAY DIFFRACTION99
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)
15.11911.7289-0.75022.91240.1762.40470.2389-0.2764-0.2374-0.1032-0.22380.42270.11630.30540.1450.63280.09990.06720.43350.09870.58261.2102-8.4862255.6182
27.53322.3738-0.38046.1326-1.81433.1466-0.12560.9198-1.0939-0.82560.1375-0.76350.064-0.3395-0.01690.73470.09870.03560.6373-0.19730.792459.0428-15.3801246.4415
32.2474-1.5212-1.94375.262.40052.1331-0.20930.11180.6475-0.34970.215-1.0158-0.83770.11280.07310.60250.00890.0110.65270.10350.695671.82482.7101255.6918
42.1653-0.89680.37292.42950.26591.2932-0.0871-0.1945-0.975-0.19260.04150.18230.13040.1599-0.02640.72450.16650.15940.54320.10421.242671.5572-23.7714259.5542
53.60890.4480.50534.60881.43652.32790.279-0.58-1.21470.1295-0.4025-1.27250.2246-0.1206-0.13910.71710.18690.12880.67370.111.339279.3396-27.8461264.0998
63.07272.63370.21023.2513-0.20071.9754-0.8104-0.62040.22120.11990.433-0.0674-0.15610.25830.17150.63670.07-0.01550.39820.1240.683265.0679-3.2829260.1246
70.7327-1.4099-0.28811.96650.28782.30820.0484-0.52040.29130.30140.03250.6586-0.1498-0.0775-0.0220.76120.12550.07020.44230.07780.802255.98372.0984263.4983
84.92250.3591-0.080.6398-1.50873.1871-0.16140.0620.28360.19480.31740.172-0.44820.00190.12430.76180.1683-0.01040.51910.080.833554.642910.5556257.0927
90.5927-1.5089-0.22244.5393-1.42952.7406-0.1637-0.0758-0.9776-0.42960.30120.65970.0189-0.6863-0.22120.7258-0.0362-0.0310.43650.07851.19746.693-16.6908253.6571
103.5911-0.76891.08444.65952.01141.3492-0.4102-1.332-2.25851.4441-1.8299-0.20481.36810.9776-0.34661.28640.65690.2165-0.5661.25472.053457.6447-37.7772268.7671
112.39551.53360.15753.1068-0.57883.702-0.2078-0.72490.27280.3918-0.64070.28090.4535-0.21030.7830.8620.01160.27530.8260.16771.141253.7296-30.0395271.3772
120.14280.8652-0.4014.1878-2.01881.11570.9215-1.86291.77771.9776-0.30161.0952-0.554-0.5558-0.34691.612-0.20740.13810.93210.43391.207954.5535-35.1122273.6796
132.5467-2.43090.93779.7717-4.05814.68380.4549-1.49130.72910.40830.20230.10941.0636-1.2966-0.47071.1797-0.23220.14711.06850.45631.843347.0605-39.1618268.0849
145.60141.6636-0.32993.8006-0.21613.79790.03631.07610.2959-0.87-0.33110.39-0.6942-0.0484-0.15670.5730.0631-0.07430.63620.07440.602256.91570.8798248.237
155.0952-0.13820.56943.2462-2.15993.17750.06790.1664-0.0598-0.01240.01770.0223-0.1399-0.31440.00970.74620.2180.03380.66860.02480.560938.314612.2846238.8202
165.7638-4.44094.50824.2606-4.17494.0908-0.01441.44061.2796-0.0654-0.07970.40230.1293-0.4164-0.25151.0320.37230.08961.37080.46781.027324.044128.043227.7396
172.87931.34750.15181.5879-0.48263.1794-0.14011.0226-0.0465-0.3794-0.20190.2167-0.2476-0.58750.19751.24480.47480.01251.58520.23391.407826.878735.6615213.8733
183.2442-1.26570.37543.0314-2.12333.79790.04710.6099-0.0364-0.0694-0.1627-0.2516-0.19370.30060.06780.82960.18690.08380.88710.05360.57759.052817.494228.2958
194.1326-0.0078-1.97452.4645-0.00582.70180.51660.63880.7131-0.2023-0.15840.2836-0.5129-0.0094-0.22321.27660.35450.16271.44630.4670.885342.741239.9381217.6939
203.5041-1.43960.12711.9735-0.35250.7450.0262-0.7490.15150.38060.0433-0.2184-0.3165-0.0632-0.15741.05780.06170.07960.83980.00090.606162.71576.1458291.9286
210.67382.2498-0.69317.1439-2.08980.51780.29950.119-0.92591.5231-0.777-2.0176-0.56621.05820.11280.7861-0.21660.011.6516-0.30011.530783.34590.2215281.9085
221.86050.8782-0.09383.9467-1.93342.38030.2013-0.45920.46560.35340.11-0.3455-0.63410.4417-0.29871.2054-0.24050.16840.9085-0.25811.16976.015524.5233287.7508
232.7095-2.67812.38184.3588-0.71543.27680.2262-0.5373-0.58290.34710.02350.1549-0.69270.5777-0.09050.742-0.04670.01170.8802-0.03350.73268.36622.6033283.4973
246.7943-1.42621.55021.9407-0.25623.41690.58481.6722-0.08340.0493-0.55950.59290.08590.4483-0.30050.83320.02120.1120.64690.05780.567457.10671.3344277.8086
254.13063.4146-1.89065.32731.29623.51790.0213-0.4815-0.6802-0.04750.0972-0.6542-0.11030.2817-0.05430.67320.06860.02110.5309-0.00510.740765.3447-9.2752277.9118
264.4634-4.7679-0.73347.23630.71381.9564-0.2155-0.0445-0.12590.43760.86520.4508-0.3845-0.8635-0.15020.75450.0999-0.10210.55140.00680.534551.4785-9.2471283.1846
272.912-1.41970.17642.7545-1.3130.90280.20830.12381.14250.43470.4010.6266-0.7603-0.2548-0.35521.32510.05920.17110.6257-0.06931.084353.793524.8794278.7932
281.6008-0.3728-0.0361.90460.08720.41480.80170.52870.7878-1.2076-0.391-0.0663-0.13840.0449-0.26251.51520.1330.38250.73070.12871.295758.448333.4477271.5551
292.082-0.51791.4151.6942-1.37682.4764-0.5255-0.8045-0.47561.37010.20870.78410.4818-0.30560.04540.91510.24570.07670.86610.09760.953857.4676-3.1569291.7463
303.87531.9507-0.77052.4979-1.76162.97130.3226-0.0748-0.32410.08920.12640.09770.0708-0.3947-0.32420.89310.12930.06140.8260.2280.934935.6329-18.2052294.1852
311.2959-0.14130.1510.9981-0.03491.5872-0.1489-0.4977-0.44080.31110.19280.5884-0.04-0.7729-0.07661.5095-0.181-0.03481.52050.4541.846719.8411-41.6279311.9304
321.21781.0969-0.95314.2291-1.72432.76670.0789-0.2466-0.06080.34590.00340.16090.17310.2654-0.05180.98780.040.00320.89560.24860.727154.2959-21.8416309.6822
333.95440.31671.54472.6015-0.14553.75240.3265-0.2943-0.5331-0.21770.17440.49620.65190.0629-0.28841.4428-0.0906-0.03191.02920.330.991336.2323-45.5153313.1169
343.1681.06740.0542.6530.20391.7297-0.10840.24640.5623-0.11-0.16630.5423-0.3267-0.19210.11540.6380.2686-0.04080.94810.07020.9922-12.420120.0194252.8824
352.1314-0.8265-0.76912.85720.55744.0623-0.53791.3592-1.3691-0.6830.39291.28920.173-0.5580.2870.75110.3913-0.0971.22040.08911.3486-23.42187.1459243.2666
362.9308-0.2385-0.40271.39-0.27711.4573-0.0453-0.36990.1935-0.03790.24270.097-0.28950.1667-0.17790.7490.24790.04580.99220.02721.2518-26.822523.8574263.831
376.4432-2.06810.68773.74990.34422.9874-0.6159-1.2208-0.11240.9072-0.41191.91380.2549-0.66080.3830.89130.38220.15141.26410.09321.3183-35.914424.7054267.5634
389.78061.49813.98571.52820.90043.2071-0.2412-0.21320.03550.10720.1991.1213-0.1507-0.2891-0.09780.62460.1533-0.08911.0721-0.12161.0981-18.39227.783252.178
391.70340.43570.04721.35120.17880.94590.98780.6732-1.27720.2439-0.2290.1430.55320.1911-0.42390.79130.2891-0.22440.9751-0.11991.1678-10.1410.6826253.0858
401.2605-1.09970.02421.59630.05161.1779-0.5340.1781-0.4947-1.3618-0.31790.07870.4423-0.01340.45260.90590.3389-0.21751.5056-0.40121.4042-13.4432-5.4741241.7234
412.18522.17171.47474.33811.26491.40240.42990.27950.1932-0.8036-0.2909-1.1517-0.26930.34880.12990.65440.2605-0.03421.0641-0.34431.18220.07122.7155244.747
420.816-1.409-1.21145.07090.48282.7247-0.51990.25870.56650.11680.3512-0.2196-0.58210.5677-0.10990.82640.2206-0.06191.04630.04481.07741.685416.2601256.0171
434.12451.0537-2.87780.4563-0.80052.3381-0.1827-1.29320.18070.4269-0.3404-0.16980.0826-1.29730.44690.96620.2858-0.00461.7113-0.28490.6317-11.55225.993277.3063
444.4092-0.1252-0.28074.8448-1.24540.79470.6308-1.4968-0.8751.3255-0.4781-0.8519-0.1621-1.12530.00761.13530.2812-0.03952.23110.32991.072-9.167918.9466282.1477
451.40040.6962-0.36721.12830.23970.2849-0.7357-0.7573-1.6233-1.15990.48130.5431-0.22840.45730.14632.402-0.28230.11692.53040.38641.4563-15.045215.2683292.9141
462.47180.40951.33523.44750.850.91171.3268-1.12260.3030.6606-0.33691.84520.86610.6798-0.43920.92960.15770.23161.7992-0.10660.7694-15.114621.2655279.7346
472.7594-0.4174-0.89233.03471.2414.3990.8063-0.6649-0.95310.2385-0.86141.3220.57820.406-0.40521.2110.1550.01132.4296-0.18281.0586-6.675826.9138286.5553
483.09930.2921.93713.95851.80874.63060.1110.6133-0.1532-0.33760.7119-0.2967-0.3318-0.4285-0.49310.79770.2788-0.0191.26350.02591.1674-7.076212.6321243.6134
493.06660.3723-1.53281.425-0.25282.93430.05290.2609-0.6352-0.2004-0.17510.2296-0.2598-0.20470.07560.79230.2805-0.12321.0829-0.0680.815114.02318.4235233.5604
501.70430.0735-0.26320.73290.95261.5371-0.24050.9559-0.8686-0.4165-0.14110.0125-1.0088-0.85290.35231.13640.21530.08131.5822-0.29970.827532.09793.9665206.7339
513.1308-0.18330.74221.9477-0.19973.3556-0.58341.04140.2048-0.0570.2199-0.2943-0.7616-1.15970.39081.30170.14270.02661.7191-0.24881.229233.75448.7505205.0576
520.82250.4546-1.93071.3385-0.57923.6828-0.01310.97440.0397-0.54620.1820.5414-0.2485-0.881-0.03811.01970.3869-0.25121.921-0.08021.0784-2.865914.5002217.7412
534.25-0.0710.89243.02970.00292.35970.14431.9058-0.5541-0.6588-0.20160.3985-0.1204-0.95620.09371.13950.1494-0.1092.3199-0.28690.933217.56514.1876199.0005
542.9722-0.00251.53192.2383-0.22561.5496-0.04380.2751-0.2199-0.27080.4458-0.20170.3825-0.4856-0.34070.86440.0839-0.26730.8752-0.10431.3923-4.1829-17.014261.7613
554.0325-0.9509-1.42190.93790.4192.46370.04010.23550.84760.2620.9913-0.72131.7884-0.5555-0.89941.072-0.0217-0.54121.09830.16811.8178-13.6069-22.0875264.8178
564.4812-2.3564-1.35861.10240.66313.2496-0.1348-0.1852-1.47230.2211-0.04910.57960.492-0.14170.06021.15950.0095-0.24410.85710.18551.9605-8.785-24.6271268.1267
571.2057-0.12491.5854-0.0587-0.02591.9240.1425-0.39410.1178-0.57380.680.59240.7971-0.6379-0.55280.79340.0028-0.35431.1439-0.13042.4169-26.3346-8.3527260.5329
581.51170.42970.26440.1585-0.15880.9332-0.6175-0.0349-1.0025-1.59020.60640.74820.397-1.1304-0.09461.5366-0.1192-0.17781.3215-0.47711.5105-10.169-31.6992238.7323
591.6699-0.6519-1.81820.8540.63073.0958-0.0610.1993-0.4669-0.13450.89280.53111.9451-0.1382-0.60131.49860.0002-0.69441.3973-0.43782.2056-18.4358-26.124248.8717
604.88241.98135.03290.85812.25085.58371.0508-0.5992-0.9741-0.9015-0.78481.23780.5912-0.1325-0.61571.71820.0209-0.30891.4554-0.20352.4409-21.9161-37.7708247.9062
611.32680.89762.00168.83364.02566.49290.65470.713-0.3669-0.1919-0.3104-0.06280.9694-0.28680.24751.29130.0832-0.36071.2241-0.35431.998-16.0283-27.254247.5468
623.4593-2.086-4.19993.9653.40585.30231.03141.4155-0.15410.0801-0.4990.68950.9172-0.9772-0.6431.4345-0.074-0.44591.779-0.12752.1116-24.4779-23.8692243.0939
633.584-1.4749-0.32693.23420.93951.02690.06450.5935-0.7293-0.1512-0.17160.24810.17590.01150.01150.85170.1388-0.11470.983-0.03511.1366-7.0205-11.1389263.4088
642.87610.95711.13772.5020.80992.6661-0.0083-0.3831-0.2-0.16930.05030.3674-0.0041-0.40140.05450.99950.27280.01660.95680.1391.3747-9.6722-2.0566270.6778
651.47460.0414-0.01860.33510.85422.5490.43080.4442-0.9769-0.35640.2657-0.18650.3840.9288-0.55481.20990.3107-0.22341.1846-0.31391.64464.8443-20.2677252.6626
662.0347-0.81210.8470.57680.31591.11031.1030.41540.5474-0.810.1962-0.81230.36810.6191-0.67491.6590.4831-0.01411.7503-0.30411.73093.6456-22.3952233.7764
675.9196-1.241-2.11954.54571.82915.7988-0.79330.5882-1.02531.27150.80670.27350.75-0.3863-0.40480.87940.06240.03540.78130.17041.586-3.9968-18.4001274.4479
682.6141-0.96081.09930.8505-0.86032.88920.4844-0.5987-0.5026-0.0043-0.2550.47190.4369-0.3171-0.08380.9010.05070.00080.97090.29651.016114.7989-16.984291.4357
694.07480.1824-0.323.5436-0.08792.9422-0.2313-1.2023-0.01591.2211-0.26251.0725-0.0046-1.27510.06671.192-0.04170.34031.22370.18371.30816.4127-10.2106297.5147
702.84040.39082.67932.86091.06857.9313-0.0197-0.52780.1464-0.39860.2625-0.7581-0.97260.69410.07851.00540.07920.03891.13780.11351.18914.2675-6.0037286.7148
716.41053.83032.54488.43542.47111.2507-0.11051.149-0.4711-0.31960.040.98980.1223-0.1366-0.03120.86110.0753-0.11481.0860.26621.042116.9273-14.3632283.1126
722.9774-0.14751.54482.1505-0.04443.95620.0838-0.3293-0.47030.16780.0670.38320.0873-0.05790.00060.85780.05390.18871.08320.38031.230910.0815-15.3571292.6525
734.831.26394.16951.8211.79634.18130.1478-1.5947-0.82330.1623-0.3375-0.1079-0.38810.01280.04531.2559-0.00840.24831.59060.40620.98624.5634-8.9416311.1028
741.5409-0.95480.63772.1480.78271.1112-0.9262-0.16850.72720.3354-0.3125-1.17070.2105-0.82030.10631.85760.20620.03841.8781-0.06741.083717.8236-10.9794332.355
750.74440.03620.68493.2823-0.71460.9704-0.1034-0.2149-0.52661.25180.3983-1.46910.071-1.30110.05261.88340.05370.21861.40150.05241.395623.8408-19.6988321.4547
762.62090.83150.37167.7237-1.5882.851-0.11330.2868-0.0419-0.26450.9486-0.0162-0.1391-0.354-0.20831.15320.21410.13721.4596-0.02321.07217.3405-8.4863318.3865
773.62640.32372.30644.0797-0.84684.44020.286-1.1067-1.70740.7577-0.4224-0.15850.4577-0.9186-0.30191.39010.0778-0.17451.68330.22061.54819.5923-16.1682328.7935
788.1208-1.5557-5.48330.6449-0.23218.88310.91460.75610.6914-0.60020.9305-1.19760.06610.6307-1.41131.93070.1049-0.13612.14190.1231.827229.8644-15.3381327.7499
791.40711.22091.20211.319-0.48463.81520.1947-0.6752-0.82610.4155-0.05670.38010.1029-0.5797-0.1121.1548-0.11830.07051.68350.59851.6294-7.8732-21.7286300.6135
801.52770.5684-0.34034.4338-0.27712.3518-0.2367-0.56670.44820.97321.14760.9959-0.0059-0.7323-0.47841.61670.15750.22371.48020.15331.03349.9733-9.1006326.04
814.04682.46390.1252.4217-1.49631.7045-0.0564-0.9260.27140.60350.13471.0030.0179-1.0732-0.35011.47080.11310.38431.77660.37451.08942.6457-11.962324.5709
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 55 )
3X-RAY DIFFRACTION3chain 'A' and (resid 56 through 87 )
4X-RAY DIFFRACTION4chain 'A' and (resid 88 through 153 )
5X-RAY DIFFRACTION5chain 'A' and (resid 154 through 180 )
6X-RAY DIFFRACTION6chain 'B' and (resid 3 through 18 )
7X-RAY DIFFRACTION7chain 'B' and (resid 19 through 51 )
8X-RAY DIFFRACTION8chain 'B' and (resid 52 through 77 )
9X-RAY DIFFRACTION9chain 'B' and (resid 78 through 97 )
10X-RAY DIFFRACTION10chain 'B' and (resid 98 through 122 )
11X-RAY DIFFRACTION11chain 'B' and (resid 123 through 154 )
12X-RAY DIFFRACTION12chain 'B' and (resid 155 through 177 )
13X-RAY DIFFRACTION13chain 'B' and (resid 178 through 189 )
14X-RAY DIFFRACTION14chain 'C' and (resid -3 through 11 )
15X-RAY DIFFRACTION15chain 'D' and (resid 0 through 101 )
16X-RAY DIFFRACTION16chain 'D' and (resid 102 through 115 )
17X-RAY DIFFRACTION17chain 'D' and (resid 116 through 198 )
18X-RAY DIFFRACTION18chain 'E' and (resid 0 through 123 )
19X-RAY DIFFRACTION19chain 'E' and (resid 124 through 244 )
20X-RAY DIFFRACTION20chain 'F' and (resid 1 through 76 )
21X-RAY DIFFRACTION21chain 'F' and (resid 77 through 87 )
22X-RAY DIFFRACTION22chain 'F' and (resid 88 through 180 )
23X-RAY DIFFRACTION23chain 'G' and (resid 3 through 18 )
24X-RAY DIFFRACTION24chain 'G' and (resid 19 through 32 )
25X-RAY DIFFRACTION25chain 'G' and (resid 33 through 64 )
26X-RAY DIFFRACTION26chain 'G' and (resid 65 through 77 )
27X-RAY DIFFRACTION27chain 'G' and (resid 78 through 132 )
28X-RAY DIFFRACTION28chain 'G' and (resid 133 through 189 )
29X-RAY DIFFRACTION29chain 'H' and (resid -3 through 11 )
30X-RAY DIFFRACTION30chain 'I' and (resid 0 through 115 )
31X-RAY DIFFRACTION31chain 'I' and (resid 116 through 198 )
32X-RAY DIFFRACTION32chain 'J' and (resid 0 through 123 )
33X-RAY DIFFRACTION33chain 'J' and (resid 124 through 244 )
34X-RAY DIFFRACTION34chain 'K' and (resid 1 through 55 )
35X-RAY DIFFRACTION35chain 'K' and (resid 56 through 87 )
36X-RAY DIFFRACTION36chain 'K' and (resid 88 through 153 )
37X-RAY DIFFRACTION37chain 'K' and (resid 154 through 180 )
38X-RAY DIFFRACTION38chain 'L' and (resid 3 through 18 )
39X-RAY DIFFRACTION39chain 'L' and (resid 19 through 51 )
40X-RAY DIFFRACTION40chain 'L' and (resid 52 through 64 )
41X-RAY DIFFRACTION41chain 'L' and (resid 65 through 77 )
42X-RAY DIFFRACTION42chain 'L' and (resid 78 through 88 )
43X-RAY DIFFRACTION43chain 'L' and (resid 89 through 122 )
44X-RAY DIFFRACTION44chain 'L' and (resid 123 through 132 )
45X-RAY DIFFRACTION45chain 'L' and (resid 133 through 144 )
46X-RAY DIFFRACTION46chain 'L' and (resid 145 through 177 )
47X-RAY DIFFRACTION47chain 'L' and (resid 178 through 189 )
48X-RAY DIFFRACTION48chain 'M' and (resid -3 through 10 )
49X-RAY DIFFRACTION49chain 'N' and (resid 0 through 101 )
50X-RAY DIFFRACTION50chain 'N' and (resid 102 through 134 )
51X-RAY DIFFRACTION51chain 'N' and (resid 135 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 76 )
57X-RAY DIFFRACTION57chain 'P' and (resid 77 through 87 )
58X-RAY DIFFRACTION58chain 'P' and (resid 88 through 102 )
59X-RAY DIFFRACTION59chain 'P' and (resid 103 through 123 )
60X-RAY DIFFRACTION60chain 'P' and (resid 124 through 134 )
61X-RAY DIFFRACTION61chain 'P' and (resid 135 through 166 )
62X-RAY DIFFRACTION62chain 'P' and (resid 167 through 180 )
63X-RAY DIFFRACTION63chain 'Q' and (resid 3 through 32 )
64X-RAY DIFFRACTION64chain 'Q' and (resid 33 through 64 )
65X-RAY DIFFRACTION65chain 'Q' and (resid 65 through 132 )
66X-RAY DIFFRACTION66chain 'Q' and (resid 133 through 189 )
67X-RAY DIFFRACTION67chain 'R' and (resid -3 through 10 )
68X-RAY DIFFRACTION68chain 'S' and (resid 0 through 36 )
69X-RAY DIFFRACTION69chain 'S' and (resid 37 through 48 )
70X-RAY DIFFRACTION70chain 'S' and (resid 49 through 63 )
71X-RAY DIFFRACTION71chain 'S' and (resid 64 through 73 )
72X-RAY DIFFRACTION72chain 'S' and (resid 74 through 101 )
73X-RAY DIFFRACTION73chain 'S' and (resid 102 through 115 )
74X-RAY DIFFRACTION74chain 'S' and (resid 116 through 134 )
75X-RAY DIFFRACTION75chain 'S' and (resid 135 through 149 )
76X-RAY DIFFRACTION76chain 'S' and (resid 150 through 164 )
77X-RAY DIFFRACTION77chain 'S' and (resid 165 through 183 )
78X-RAY DIFFRACTION78chain 'S' and (resid 184 through 198 )
79X-RAY DIFFRACTION79chain 'T' and (resid 3 through 123 )
80X-RAY DIFFRACTION80chain 'T' and (resid 124 through 161 )
81X-RAY DIFFRACTION81chain 'T' and (resid 162 through 244 )

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