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- PDB-4p2o: Crystal structure of the 2B4 TCR in complex with 2A/I-Ek -

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Basic information

Entry
Database: PDB / ID: 4p2o
TitleCrystal structure of the 2B4 TCR in complex with 2A/I-Ek
Components
  • (2B4 T-cell receptor ...) x 2
  • 2A 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: 2.603 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 2.0Sep 20, 2017Group: Atomic model / Author supporting evidence ...Atomic model / Author supporting evidence / Derived calculations / Other / Source and taxonomy / Structure summary
Category: atom_site / entity ...atom_site / entity / entity_src_gen / pdbx_audit_support / pdbx_database_status / pdbx_struct_assembly / pdbx_struct_assembly_gen / pdbx_struct_oper_list / struct_conn / struct_site_gen
Item: _atom_site.label_asym_id / _atom_site.label_entity_id ..._atom_site.label_asym_id / _atom_site.label_entity_id / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.src_method / _entity.type / _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_assembly_gen.asym_id_list / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.ptnr2_label_asym_id / _struct_site_gen.label_asym_id
Revision 2.1Nov 1, 2017Group: Author supporting evidence / Category: pdbx_struct_assembly_auth_evidence
Revision 2.2Dec 25, 2019Group: Author supporting evidence / Data collection / Category: chem_comp / pdbx_audit_support
Item: _chem_comp.type / _pdbx_audit_support.funding_organization
Revision 3.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Refinement description / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_validate_close_contact / refine_hist / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.src_method / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_seq_id_1 / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 3.1Dec 27, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / struct_conn
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag

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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: 2B4 T-cell receptor alpha chain
D: 2B4 T-cell receptor beta chain
P: 2A peptide
hetero molecules


Theoretical massNumber of molelcules
Total (without water)106,9379
Polymers105,5575
Non-polymers1,3804
Water2,126118
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: surface plasmon resonance
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area15870 Å2
ΔGint-37 kcal/mol
Surface area36550 Å2
MethodPISA
Unit cell
Length a, b, c (Å)239.936, 60.176, 78.359
Angle α, β, γ (deg.)90.00, 104.33, 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, 2 molecules AB

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


Mass: 23618.467 Da / Num. of mol.: 1
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: 26747.777 Da / Num. of mol.: 1
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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2B4 T-cell receptor ... , 2 types, 2 molecules CD

#3: Protein 2B4 T-cell receptor alpha chain


Mass: 24104.496 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Trichoplusia ni (cabbage looper)
#4: Protein 2B4 T-cell receptor beta chain


Mass: 29007.463 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Trichoplusia ni (cabbage looper)

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Protein/peptide / Non-polymers , 2 types, 119 molecules P

#5: Protein/peptide 2A peptide


Mass: 2078.304 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) synthetic construct (others) / Production host: Trichoplusia ni (cabbage looper)
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 118 / Source method: isolated from a natural source / Formula: H2O

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Sugars , 2 types, 4 molecules

#6: Polysaccharide alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)][alpha-L-fucopyranose-(1- ...alpha-L-fucopyranose-(1-3)-[2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)][alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 716.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-3[DGlcpNAcb1-4][LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-1-2/a3-b1_a4-c1_a6-d1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(3+1)][a-L-Fucp]{}[(4+1)][b-D-GlcpNAc]{}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#7: 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.: 3 / 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: 2.58 Å3/Da / Density % sol: 52.3 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 18-20% PEG 3350, 0.02M Na/K Phosphate, 0.1M Bis Tris Propane pH 8.5

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 11, 2011
RadiationMonochromator: Double Crystal Si(111) / Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.6→50 Å / Num. obs: 32517 / % possible obs: 96.9 % / Redundancy: 3.8 % / Rsym value: 0.093 / Net I/σ(I): 13.6
Reflection shellResolution: 2.6→2.64 Å / Redundancy: 2.8 % / Rmerge(I) obs: 0.428 / Mean I/σ(I) obs: 2 / % possible all: 88.6

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Processing

SoftwareName: PHENIX / Version: (phenix.refine: 1.8.4_1496) / Classification: refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.603→47.667 Å / SU ML: 0.34 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 28.37 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.245 1649 5.07 %
Rwork0.1887 --
obs0.1916 32517 96.8 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.603→47.667 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms6493 0 90 118 6701
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0036765
X-RAY DIFFRACTIONf_angle_d0.6959196
X-RAY DIFFRACTIONf_dihedral_angle_d11.2852435
X-RAY DIFFRACTIONf_chiral_restr0.0321014
X-RAY DIFFRACTIONf_plane_restr0.0031198
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.603-2.67970.36431180.28132266X-RAY DIFFRACTION87
2.6797-2.76620.37591320.26452580X-RAY DIFFRACTION97
2.7662-2.8650.27621370.25042577X-RAY DIFFRACTION98
2.865-2.97970.33981330.23872586X-RAY DIFFRACTION98
2.9797-3.11530.28951430.22532570X-RAY DIFFRACTION97
3.1153-3.27950.26911350.21882579X-RAY DIFFRACTION97
3.2795-3.48490.24321460.19972583X-RAY DIFFRACTION99
3.4849-3.75390.23191360.18982620X-RAY DIFFRACTION98
3.7539-4.13150.20981460.16282562X-RAY DIFFRACTION97
4.1315-4.72880.22221170.14132632X-RAY DIFFRACTION98
4.7288-5.9560.22941510.15642635X-RAY DIFFRACTION98
5.956-47.67550.20541550.18792678X-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)
10.13640.18750.23620.16790.14390.1520.0346-0.2020.06260.1633-0.0558-0.059-0.01470.113600.3304-0.01910.05990.4803-0.04740.3233106.7776-35.868725.0135
20.09170.0381-0.05520.05150.02960.0586-0.0647-0.01910.3013-0.16090.0971-0.1897-0.24130.299500.45480.02450.00720.44360.02330.450898.7856-25.801921.9388
30.15510.12-0.05730.1568-0.0785-0.00560.04390.19130.26150.24150.06870.03570.4260.29220.00180.35760.0169-0.00120.5011-0.06160.2231102.106-30.718513.6248
40.02580.07670.01590.02820.0160.0482-0.4729-0.2514-0.3639-0.7490.569-0.0677-0.16830.19120.00020.4120.00590.04610.5549-0.10830.3826103.4572-39.25299.4279
50.08230.08490.00980.195-0.16550.15830.04880.02770.1114-0.1570.02240.0608-0.3737-0.2440.00010.3217-0.04150.02390.3032-0.05180.282788.8833-27.401528.397
60.4294-0.30080.49780.6374-0.4830.59770.2271-0.04240.66690.25590.2205-0.0268-0.34710.26330.33360.7045-0.19640.14240.5507-0.07380.4575112.14-15.298726.4576
70.09660.14510.02490.3261-0.25040.18670.0272-0.26470.21930.19390.15270.1398-0.11820.57700.463-0.09440.07140.5952-0.03620.4746115.7899-16.464614.7839
80.123-0.03240.0826-0.0004-0.01790.04320.22580.4190-0.0333-0.12080.0903-0.1207-0.1263-0.00010.6302-0.0310.07610.5893-0.0750.5021110.9856-10.2457.2793
90.19760.06490.10860.18690.09060.0695-0.03580.03480.04280.1418-0.2482-0.0801-0.01020.127900.4408-0.06550.04030.5216-0.08080.3467110.769-21.749520.0778
100.0851-0.05720.1010.0028-0.05830.07360.3250.27420.56440.31470.3668-0.2805-0.37620.0433-0.00010.5543-0.09730.14790.5959-0.0140.6256119.2109-7.695311.3277
110.01360.06740.04220.1370.0230.1035-0.17570.5896-0.251-0.35870.02540.287-0.72080.2483-0.00010.7566-0.22320.08620.8073-0.09420.5817114.8598-7.72320.7388
120.7061-0.1430.47550.1396-0.15610.47020.3592-0.33340.44110.1878-0.1219-0.4569-0.23440.24-0.13590.6656-0.07280.22880.4203-0.08230.565795.6826-15.275632.0728
130.1580.1366-0.02910.1465-0.02080.076-0.1499-0.1312-0.37460.1732-0.07890.4516-0.13340.3311-0.00060.341-0.03950.01720.4742-0.10570.4625106.8503-40.411829.3352
140.0310.0018-0.09950.018-0.0370.0599-0.09020.1120.16530.3144-0.144-0.12020.0411-0.048900.4416-0.09170.00520.4518-0.07630.3629101.8202-34.685434.0228
150.9115-0.0920.32390.3655-0.15460.13890.0739-0.3816-0.08650.26870.3592-0.1691-0.38020.06790.10.5082-0.02820.1010.4113-0.12280.2811100.7012-30.602138.0308
160.0911-0.0330.02980.0196-0.01760.02850.0868-0.53-0.6575-0.1344-0.20010.1104-0.48220.0020.0020.40690.02390.04380.47060.0440.34599.602-39.320241.5569
170.4699-0.04180.28840.0172-0.04120.13720.042-0.3811-0.21330.0476-0.08210.1711-0.07020.2402-0.00020.3435-0.00430.00920.423-0.03510.353492.4386-40.90237.5813
180.0331-0.0464-0.00410.0280.00320.0112-0.07520.0729-0.7683-0.35780.04810.26250.0025-0.04910.00020.30930.0289-0.0010.3949-0.01370.4532105.7763-46.585219.6188
190.00530.0003-0.01170.01470.01380.02190.15850.14860.14510.2025-0.0069-0.5156-0.08830.08520.00050.54750.01220.09960.5931-0.14030.4692114.0358-41.611513.6762
200.01960.00630.00550.01720.0014-0.0067-0.08930.0617-0.19620.2731-0.0349-0.05520.1961-0.17010.00010.47310.03080.07250.735-0.10410.4127125.3471-36.622610.6114
210.149-0.2576-0.09670.50530.11180.21920.36760.24590.7153-0.19060.236-0.0417-0.2073-0.24250.233-0.4557-0.69720.72870.7880.73540.0507138.0552-21.65413.6044
220.11370.0053-0.08220.00640.07360.1214-0.1490.3748-0.31590.0438-0.1139-0.1963-0.120.4069-0.00670.4032-0.03360.02990.76580.12280.4328130.2228-30.507517.0957
230.0606-0.07880.06540.1846-0.05930.1565-0.3255-0.31310.01480.50.2736-0.931-0.62280.47410.0340.57790.0341-0.02331.19370.04490.8161143.5866-32.152220.7003
240.32920.21610.14291.5690.75670.3965-0.3701-0.2138-0.0483-0.0428-0.22260.1367-0.34090.4731-0.35550.288-0.13270.0230.81250.16160.2388132.0632-27.45220.8032
250.08190.0357-0.03410.0446-0.0058-0.03360.25490.3764-0.4344-0.375-0.3059-0.74740.32810.5191-0.00730.4660.0550.14780.94580.11290.8234136.4925-37.154415.0663
260.19410.22620.28670.36970.60831.05510.39540.3649-0.0253-0.1815-0.3516-0.2931-0.43880.82250.18270.53710.24560.24661.02630.32820.8522143.0682-30.853911.1735
270.04620.0021-0.02960.09010.12350.12330.07760.26130.03940.13550.2437-0.5846-0.00310.4218-0.00040.4432-0.01360.01890.4577-0.09460.632579.7339-66.266418.8085
280.20630.09770.22440.14170.26430.4664-0.0140.2168-0.67490.06930.3958-0.2377-0.02120.44020.04430.46820.13950.06260.4045-0.02670.732782.8902-66.500224.1179
290.0665-0.0922-0.21560.20820.18080.31930.2235-0.1327-0.20690.0836-0.02130.2185-0.1408-0.0161-00.37520.0585-0.03750.3534-0.01340.45879.8032-53.929223.9397
300.04440.0354-0.05770.0248-0.02420.0460.02550.0363-0.4363-0.0220.0463-0.1961-0.2633-0.123500.31580.0274-0.08210.39780.02610.354783.3135-56.15132.3466
310.05940.07860.0902-0.00240.11630.12580.21280.0513-0.08230.13580.3186-0.27490.45770.45290.01660.33860.04440.01990.4571-0.0470.524788.4502-61.632427.9927
320.2788-0.05340.03170.27650.03950.1732-0.01970.1609-0.044-0.05840.1503-0.1197-0.03610.0993-00.33860.0118-0.00690.3585-0.04620.39278.6258-58.048523.1524
330.1654-0.0954-0.2790.16380.22090.4553-0.2199-0.0656-0.15560.09840.07170.13730.2046-0.3539-00.443-0.0593-0.00280.4874-0.08050.49147.503-76.148224.6378
340.3314-0.0745-0.21210.8193-0.26860.1936-0.03460.0715-0.1475-0.0385-0.0452-0.080.1117-0.00940.00010.4115-0.0041-0.02960.2266-0.04490.333655.3434-74.30621.2319
350.55330.0307-0.32280.0012-0.19850.9148-0.0138-0.1847-0.1139-0.37520.00210.45420.04410.3274-0.07640.58410.0149-0.09580.1578-0.11820.64353.1829-73.299422.9451
36-0.00250.0192-0.01680.0274-0.0570.0545-0.12340.4972-0.0411-0.83830.02460.0510.24980.04950.00020.9543-0.0805-0.17860.5312-0.03960.715946.0462-78.366811.1912
370.00720.015-0.05360.0301-0.02970.0927-0.8304-0.2479-0.1591-0.23660.25890.17280.2035-0.0912-00.78030.01940.10630.62160.00840.839550.0434-86.684220.4959
380.68590.6718-0.13750.9640.10150.396-0.0629-0.0207-0.02740.0140.2078-0.0420.06580.02270.01360.30430.00660.00080.28460.03710.309170.9262-40.082519.2377
390.7932-0.4192-0.2126-0.06450.09780.0287-0.06170.00680.2065-0.1550.1688-0.06160.08250.06230.04240.3426-0.0601-0.0440.29780.06850.354466.7986-42.369318.1106
400.06320.1120.0440.17370.14920.1103-0.16270.0115-0.34390.10860.11370.3422-0.2029-0.072100.4819-0.0695-0.00640.31570.01720.494743.2848-73.835528.0381
410.58490.14080.07890.8807-0.36430.2317-0.0160.08670.04810.01550.04560.14010.12680.20820.00010.3153-0.0405-0.02660.25520.03070.314149.5384-62.093224.2081
420.23060.038-0.18930.0155-0.0610.1129-0.48180.38930.0838-0.0570.28240.2901-0.79550.0818-0.00840.65130.025-0.13990.54840.17130.503146.3818-41.918911.9066
430.11370.0022-0.08390.8401-0.18260.04590.17590.05160.26310.4417-0.07370.249-0.04410.00150.01220.44090.09830.01480.42410.13370.525539.3437-61.788229.3839
440.0078-0.0129-0.00180.015-0.00010.0426-0.4148-0.0774-0.0316-0.39920.06270.20510.2359-0.07450.00070.5791-0.05420.05480.4415-0.13720.3944100.3556-45.262810.9106
450.00080.004-0.00940.01160.01-0.0054-0.5388-0.1038-0.0946-0.2627-0.17410.1777-0.1544-0.3009-0.00010.23350.05530.00350.4288-0.00170.398294.8496-38.892724.1702
460.0260.04860.01240.03290.02620.0210.2625-0.1203-0.22310.0995-0.14940.37130.24550.11970.00070.4875-0.07970.04440.48290.09790.422986.6454-31.992335.069
470.03910.01260.02050.02290.01950.0316-0.2159-0.16310.07-0.1870.15050.02380.169-0.12670.00030.8466-0.05260.05720.9780.05120.55487.9575-22.733446.5885
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 14 )
2X-RAY DIFFRACTION2chain 'A' and (resid 15 through 26 )
3X-RAY DIFFRACTION3chain 'A' and (resid 27 through 45 )
4X-RAY DIFFRACTION4chain 'A' and (resid 46 through 55 )
5X-RAY DIFFRACTION5chain 'A' and (resid 56 through 76 )
6X-RAY DIFFRACTION6chain 'A' and (resid 77 through 93 )
7X-RAY DIFFRACTION7chain 'A' and (resid 94 through 123 )
8X-RAY DIFFRACTION8chain 'A' and (resid 124 through 134 )
9X-RAY DIFFRACTION9chain 'A' and (resid 135 through 154 )
10X-RAY DIFFRACTION10chain 'A' and (resid 155 through 166 )
11X-RAY DIFFRACTION11chain 'A' and (resid 167 through 180 )
12X-RAY DIFFRACTION12chain 'B' and (resid 4 through 8 )
13X-RAY DIFFRACTION13chain 'B' and (resid 9 through 23 )
14X-RAY DIFFRACTION14chain 'B' and (resid 24 through 32 )
15X-RAY DIFFRACTION15chain 'B' and (resid 33 through 41 )
16X-RAY DIFFRACTION16chain 'B' and (resid 42 through 51 )
17X-RAY DIFFRACTION17chain 'B' and (resid 52 through 77 )
18X-RAY DIFFRACTION18chain 'B' and (resid 78 through 88 )
19X-RAY DIFFRACTION19chain 'B' and (resid 89 through 93 )
20X-RAY DIFFRACTION20chain 'B' and (resid 94 through 98 )
21X-RAY DIFFRACTION21chain 'B' and (resid 99 through 105 )
22X-RAY DIFFRACTION22chain 'B' and (resid 113 through 129 )
23X-RAY DIFFRACTION23chain 'B' and (resid 130 through 134 )
24X-RAY DIFFRACTION24chain 'B' and (resid 135 through 165 )
25X-RAY DIFFRACTION25chain 'B' and (resid 169 through 183 )
26X-RAY DIFFRACTION26chain 'B' and (resid 184 through 189 )
27X-RAY DIFFRACTION27chain 'C' and (resid 2 through 13 )
28X-RAY DIFFRACTION28chain 'C' and (resid 14 through 24 )
29X-RAY DIFFRACTION29chain 'C' and (resid 25 through 41 )
30X-RAY DIFFRACTION30chain 'C' and (resid 42 through 55 )
31X-RAY DIFFRACTION31chain 'C' and (resid 56 through 73 )
32X-RAY DIFFRACTION32chain 'C' and (resid 74 through 109 )
33X-RAY DIFFRACTION33chain 'C' and (resid 110 through 130 )
34X-RAY DIFFRACTION34chain 'C' and (resid 131 through 166 )
35X-RAY DIFFRACTION35chain 'C' and (resid 167 through 176 )
36X-RAY DIFFRACTION36chain 'C' and (resid 177 through 190 )
37X-RAY DIFFRACTION37chain 'C' and (resid 191 through 201 )
38X-RAY DIFFRACTION38chain 'D' and (resid 1 through 68 )
39X-RAY DIFFRACTION39chain 'D' and (resid 69 through 123 )
40X-RAY DIFFRACTION40chain 'D' and (resid 124 through 139 )
41X-RAY DIFFRACTION41chain 'D' and (resid 140 through 214 )
42X-RAY DIFFRACTION42chain 'D' and (resid 215 through 232 )
43X-RAY DIFFRACTION43chain 'D' and (resid 233 through 244 )
44X-RAY DIFFRACTION44chain 'P' and (resid -4 through 1 )
45X-RAY DIFFRACTION45chain 'P' and (resid 2 through 6 )
46X-RAY DIFFRACTION46chain 'P' and (resid 7 through 11 )
47X-RAY DIFFRACTION47chain 'P' and (resid 12 through 16 )

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