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- PDB-3tzv: Crystal structure of an iNKT TCR in complex with CD1d-lysophospha... -

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Basic information

Entry
Database: PDB / ID: 3tzv
TitleCrystal structure of an iNKT TCR in complex with CD1d-lysophosphatidylcholine
Components
  • (Invariant Natural Killer T Cell Receptor chain ...) x 2
  • Antigen-presenting glycoprotein CD1d
  • Beta-2-microglobulin
KeywordsIMMUNE SYSTEM / Immunoglobulin-like / MHC class I-like / Antigen recognition / CD1d / Cell surface
Function / homology
Function and homology information


lipid antigen binding / T cell selection / endogenous lipid antigen binding / exogenous lipid antigen binding / antigen processing and presentation, endogenous lipid antigen via MHC class Ib / antigen processing and presentation, exogenous lipid antigen via MHC class Ib / lipopeptide binding / positive regulation of innate immune response / heterotypic cell-cell adhesion / beta-2-microglobulin binding ...lipid antigen binding / T cell selection / endogenous lipid antigen binding / exogenous lipid antigen binding / antigen processing and presentation, endogenous lipid antigen via MHC class Ib / antigen processing and presentation, exogenous lipid antigen via MHC class Ib / lipopeptide binding / positive regulation of innate immune response / heterotypic cell-cell adhesion / beta-2-microglobulin binding / detection of bacterium / positive regulation of T cell proliferation / cell adhesion molecule binding / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / positive regulation of receptor binding / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / negative regulation of receptor binding / DAP12 interactions / cellular response to iron ion / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / cellular response to iron(III) ion / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / negative regulation of forebrain neuron differentiation / regulation of erythrocyte differentiation / peptide antigen assembly with MHC class I protein complex / ER to Golgi transport vesicle membrane / regulation of iron ion transport / response to molecule of bacterial origin / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / MHC class I protein complex / negative regulation of neurogenesis / positive regulation of receptor-mediated endocytosis / peptide antigen assembly with MHC class II protein complex / multicellular organismal-level iron ion homeostasis / MHC class II protein complex / cellular response to nicotine / positive regulation of T cell mediated cytotoxicity / specific granule lumen / recycling endosome membrane / phagocytic vesicle membrane / positive regulation of cellular senescence / peptide antigen binding / antigen processing and presentation of exogenous peptide antigen via MHC class II / negative regulation of epithelial cell proliferation / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / positive regulation of immune response / Interferon gamma signaling / positive regulation of T cell activation / Modulation by Mtb of host immune system / sensory perception of smell / negative regulation of neuron projection development / positive regulation of protein binding / tertiary granule lumen / DAP12 signaling / MHC class II protein complex binding / late endosome membrane / iron ion transport / ER-Phagosome pathway / early endosome membrane / T cell differentiation in thymus / protein refolding / basolateral plasma membrane / protein homotetramerization / intracellular iron ion homeostasis / amyloid fibril formation / learning or memory / lysosome / endosome membrane / immune response / Amyloid fiber formation / endoplasmic reticulum lumen / Golgi membrane / external side of plasma membrane / lysosomal membrane / innate immune response / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / Golgi apparatus / cell surface / endoplasmic reticulum / protein homodimerization activity / extracellular space / extracellular exosome / extracellular region / identical protein binding / membrane / plasma membrane / cytosol / cytoplasm
Similarity search - Function
MHC-I family domain / MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : / Immunoglobulin/major histocompatibility complex, conserved site ...MHC-I family domain / MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / Beta-2-Microglobulin / : / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / 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 / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
DODECANE / HEXANE / Chem-LSC / Antigen-presenting glycoprotein CD1d / Beta-2-microglobulin
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.056 Å
AuthorsLopez-Sagaseta, J. / Adams, E.J.
CitationJournal: Embo J. / Year: 2012
Title: Lysophospholipid presentation by CD1d and recognition by a human Natural Killer T-cell receptor.
Authors: Lopez-Sagaseta, J. / Sibener, L.V. / Kung, J.E. / Gumperz, J. / Adams, E.J.
History
DepositionSep 27, 2011Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 25, 2012Provider: repository / Type: Initial release
Revision 1.1Nov 8, 2017Group: Advisory / Refinement description / Category: pdbx_unobs_or_zero_occ_atoms / software / Item: _software.name
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Derived calculations / 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 / struct_asym / struct_conn / struct_ref_seq_dif / struct_site / struct_site_gen
Item: _atom_site.auth_asym_id / _atom_site.auth_seq_id ..._atom_site.auth_asym_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_entity_id / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Nov 20, 2024Group: Advisory / Data collection ...Advisory / Data collection / Database references / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / pdbx_unobs_or_zero_occ_atoms
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: Invariant Natural Killer T Cell Receptor chain A
B: Invariant Natural Killer T Cell Receptor chain B
C: Antigen-presenting glycoprotein CD1d
D: Beta-2-microglobulin
G: Invariant Natural Killer T Cell Receptor chain A
H: Invariant Natural Killer T Cell Receptor chain B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)149,94311
Polymers148,7056
Non-polymers1,2395
Water905
1
C: Antigen-presenting glycoprotein CD1d
D: Beta-2-microglobulin
G: Invariant Natural Killer T Cell Receptor chain A
H: Invariant Natural Killer T Cell Receptor chain B
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,1629
Polymers95,9234
Non-polymers1,2395
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Invariant Natural Killer T Cell Receptor chain A
B: Invariant Natural Killer T Cell Receptor chain B


Theoretical massNumber of molelcules
Total (without water)52,7822
Polymers52,7822
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)66.591, 117.605, 190.656
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
12
22

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111CHAIN B AND (RESSEQ 2:52 OR RESSEQ 54:58 OR RESSEQ 61:95 OR RESSEQ 104:246 ) AND (NOT ELEMENT H)
211CHAIN H AND (RESSEQ 2:52 OR RESSEQ 54:58 OR RESSEQ 61:95 OR RESSEQ 104:246 ) AND (NOT ELEMENT H)
112CHAIN A AND (RESSEQ 1:94 OR RESSEQ 99:130 OR RESSEQ...
212CHAIN G AND (RESSEQ 1:94 OR RESSEQ 99:130 OR RESSEQ...

NCS ensembles :
ID
1
2

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Components

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Invariant Natural Killer T Cell Receptor chain ... , 2 types, 4 molecules AGBH

#1: Protein Invariant Natural Killer T Cell Receptor chain A


Mass: 23598.057 Da / Num. of mol.: 2 / Mutation: T164C, C211A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)
#2: Protein Invariant Natural Killer T Cell Receptor chain B


Mass: 29183.504 Da / Num. of mol.: 2 / Mutation: S174C, C192A, C248S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli)

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Protein , 2 types, 2 molecules CD

#3: Protein Antigen-presenting glycoprotein CD1d / R3G1


Mass: 31393.465 Da / Num. of mol.: 1 / Mutation: N42Q, N108Q, N163Q
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: CD1D / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P15813
#4: Protein Beta-2-microglobulin / Beta-2-microglobulin form pI 5.3


Mass: 11748.160 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: P61769

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Sugars , 1 types, 1 molecules

#5: Polysaccharide alpha-L-fucopyranose-(1-6)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 367.349 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-6DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2/a6-b1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE

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Non-polymers , 5 types, 9 molecules

#6: Chemical ChemComp-LSC / (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide


Mass: 522.675 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C26H53NO7P
#7: Chemical ChemComp-HEX / HEXANE


Mass: 86.175 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14
#8: Chemical ChemComp-D12 / DODECANE


Mass: 170.335 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C12H26
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 5 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 250

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Sample preparation

CrystalDensity Matthews: 2.51 Å3/Da / Density % sol: 51 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 7
Details: 0.1 M Hepes, 17% PEG 4000, 0.1 MgCl2, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-D / Wavelength: 0.97918 Å
DetectorType: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Jun 21, 2010
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 3.056→20.019 Å / Num. obs: 27183 / % possible obs: 89.18 %
Reflection shellResolution: 3.056→3.1781 Å

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
PHASERphasing
PHENIX1.7.3_928refinement
PDB_EXTRACT3.1data extraction
HKL-2000data collection
DENZOdata reduction
SCALEPACKdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.056→20.019 Å / Occupancy max: 1 / Occupancy min: 0 / SU ML: 0.5 / σ(F): 1.34 / Phase error: 32.4 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2885 1359 5 %
Rwork0.2363 --
obs0.239 27183 93.61 %
Solvent computationShrinkage radii: 0.86 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 18.363 Å2 / ksol: 0.259 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-2.5279 Å2-0 Å20 Å2
2---15.2245 Å2-0 Å2
3---12.6966 Å2
Refinement stepCycle: LAST / Resolution: 3.056→20.019 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms9421 0 83 5 9509
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0039754
X-RAY DIFFRACTIONf_angle_d0.66813285
X-RAY DIFFRACTIONf_dihedral_angle_d13.6023367
X-RAY DIFFRACTIONf_chiral_restr0.0471489
X-RAY DIFFRACTIONf_plane_restr0.0021698
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11B1776X-RAY DIFFRACTIONPOSITIONAL
12H1776X-RAY DIFFRACTIONPOSITIONAL0.03
21A1304X-RAY DIFFRACTIONPOSITIONAL
22G1304X-RAY DIFFRACTIONPOSITIONAL0.037
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.056-3.16490.40881300.33612417X-RAY DIFFRACTION89
3.1649-3.29110.34431360.30732459X-RAY DIFFRACTION91
3.2911-3.44010.3651130.27872460X-RAY DIFFRACTION91
3.4401-3.62050.32111380.27362464X-RAY DIFFRACTION91
3.6205-3.84580.31011250.26062491X-RAY DIFFRACTION91
3.8458-4.14030.30491240.23862564X-RAY DIFFRACTION93
4.1403-4.55260.25771440.20382587X-RAY DIFFRACTION95
4.5526-5.20120.24051510.19392709X-RAY DIFFRACTION97
5.2012-6.51520.29281530.24082764X-RAY DIFFRACTION99
6.5152-20.01920.24861450.20782909X-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)
10.90120.1765-0.60651.67980.75480.8796-0.06190.4402-0.2955-0.7120.1625-0.2818-0.3452-0.03140.36690.34520.01630.0950.5078-0.05390.1522-21.421431.331245.1887
21.5002-0.0717-1.19574.80442.3742.09160.45570.05650.0191-0.11470.2762-0.6617-0.27010.4488-0.31560.5323-0.11170.13770.7259-0.09850.5347-10.546135.790246.2331
30.4635-0.02680.14480.9364-0.15710.07040.12510.3465-0.2894-0.2873-0.09940.0016-0.04040.13871.2770.48960.1270.32490.6693-0.17970.553-10.031525.323241.3801
41.39310.11310.79861.7967-0.66452.75970.0230.4053-0.3268-0.57550.1565-0.39510.33950.26150.50170.3583-0.26990.1610.6557-0.15310.4636-15.574230.518743.2122
50.2074-0.00110.81040.21570.10323.24770.2504-0.1920.35470.1193-0.04550.05610.4489-0.0063-0.0030.1603-0.05340.02550.4339-0.15630.4972-14.864639.224974.3338
60.9103-0.1171-0.43081.0835-0.49590.5567-0.16890.3024-0.0065-0.3960.03150.64840.0604-0.5019-0.43910.1586-0.0801-0.10430.6421-0.03640.6104-19.482840.439974.4752
71.6745-0.56620.03661.80210.16290.8113-0.03-0.1665-0.2139-0.0441-0.2318-0.02740.0818-0.0885-1.43520.2094-0.23990.1630.6424-0.05730.4372-14.309742.566272.0527
82.20431.2285-0.1512.0782-0.80862.06350.3082-0.43020.30870.71490.11190.5411-0.3994-0.2220.90570.2277-0.15790.12420.37740.02170.2482-16.937747.157978.1223
91.13150.7803-1.00320.5458-0.66860.951-0.1481-0.3299-0.28210.08990.05890.25560.215-0.4032-0.39990.5641-0.02710.46350.58530.02721.229-24.10440.655682.5107
100.58220.4207-0.41221.12790.08230.7527-0.31480.5581-0.3034-0.82520.3658-0.6680.0281-0.1047-0.48380.7167-0.32640.63740.8829-0.10130.7101-3.539350.045139.6792
111.62090.0876-0.40251.3137-0.14381.09230.116-0.070.12930.0413-0.0257-0.13-0.0735-0.2883-0.0734-0.2936-0.20260.17390.19520.26140.3536-4.283451.969369.3266
121.4065-1.01360.08583.37750.14491.0272-0.19970.11690.09920.4001-0.0349-0.02190.01030.2987-0.0660.35380.13670.06720.36370.1590.4722-31.3139-7.036886.5005
130.3284-0.3811-0.19530.44810.26551.46260.11890.24810.0787-0.3315-0.3161-0.3284-0.10390.397-0.04350.39010.17370.20990.58990.270.7013-20.4276-12.005280.4695
140.15460.30150.55581.85360.17732.66410.0480.06680.2126-0.17320.25660.0041-0.21560.35141.47980.33010.01090.18580.33350.28620.2352-31.45560.080176.976
151.58670.28770.07790.66750.11222.0389-0.0729-0.0496-0.3788-0.01240.35090.54670.2885-0.1596-0.04730.3798-0.0422-0.01120.23970.28010.4466-42.5892-10.798480.4016
161.8558-1.54290.65712.1932-0.40671.0060.25630.57990.2659-0.4562-0.0990.068-0.2137-0.07790.14580.3771-0.0658-0.20150.27210.26040.2725-41.9025-4.604370.1743
175.1233-3.72974.26526.2812-3.39423.57440.00850.3385-0.2054-0.2606-0.17270.15550.22110.2342-0.00980.95560.16970.00050.80340.11880.3964-24.2951-19.68670.6687
180.4496-0.0164-0.3620.6387-0.17221.5492-0.0998-0.0953-0.0727-0.0350.12560.07010.1779-0.053-0.22340.66890.1547-0.12390.03830.24980.5301-25.1024-35.101596.7798
191.0268-0.1489-0.18470.64-0.04040.04180.0363-0.2163-0.41480.02160.03170.2251-0.0953-0.1350.13730.61930.1806-0.01780.16210.31910.663-30.3168-37.1425100.9349
201.7572-1.0906-0.43733.3559-1.81752.22730.0232-0.0611-0.1062-0.08880.1220.0630.241-0.01760.59120.71690.0336-0.22480.29960.22670.5795-22.3958-44.33896.0718
211.9966-2.2774-0.88373.2040.88660.41790.09880.1218-0.43380.0281-0.2845-0.09280.0791-0.09560.07840.6916-0.0986-0.03380.4880.15280.4874-33.2277-17.9673103.0551
222.0791.28231.47071.09661.25231.4302-0.0974-0.0769-0.08370.4141-0.1876-0.0583-0.2150.05270.00550.9380.0695-0.39340.8270.24170.76-13.5767-27.783106.6216
230.88831.12530.0791.5103-0.26271.5687-0.09240.11920.14590.0003-0.0972-0.08070.11890.2251-0.29020.54790.11870.00060.27140.20420.3693-26.6915-18.2625101.2693
243.4189-2.66473.09412.1323-2.30823.4869-0.2465-0.50270.19270.15490.284-0.1194-0.5060.00110.23180.9229-0.0371-0.15890.5527-0.0330.2822-28.4432-9.2123104.1634
252.58960.16211.05951.25080.15192.48630.0782-0.3998-0.19450.720.1707-0.10330.0341-0.2765-0.05890.53240.0489-0.07240.38620.22160.4073-26.3079-12.617899.0308
261.5616-0.94651.33860.8131-0.78961.3371-0.1468-0.14030.02950.14730.26290.0833-0.17770.00420.55670.7542-0.0233-0.23370.53670.13920.3321-24.3916-15.335698.4495
270.13910.1509-0.07820.3414-0.06440.04610.1156-0.52750.05820.77760.09560.4252-0.3849-0.1707-0.07510.8312-0.0544-0.23871.11510.26230.6455-14.4268-22.1282115.3571
281.4454-0.83180.83340.70980.0171.5417-0.0128-0.3577-0.20640.3129-0.1325-0.14290.06260.0615-0.59510.79090.07930.0020.46790.31240.3579-29.3585-14.4808110.6623
291.58640.7978-0.71482.3867-0.48052.27650.14480.0142-0.02390.24960.0253-0.1542-0.07780.4430.49810.24820.0691-0.04270.1107-0.06250.0714-28.259626.870260.5145
301.3926-0.2070.21854.1433-3.04773.72750.10580.0249-0.0629-0.17320.03250.0115-0.10970.3660.04850.2678-0.02870.02750.1402-0.05190.206-31.481119.125758.4131
312.43381.7426-0.27855.03062.57982.07250.14030.20460.4420.1147-0.10750.7733-0.4632-0.2024-0.10260.35140.10480.09870.15010.00530.1532-40.803525.33263.114
320.2646-0.0095-0.22341.21110.33431.2079-0.08730.4416-0.0431-0.16510.23850.40070.06430.04430.02570.1859-0.065-0.0530.3518-0.03190.3816-41.471815.842256.4082
333.4578-1.87441.27863.9334-2.20512.7336-0.0530.4082-0.4859-0.3675-0.01380.07060.27770.5847-0.00950.17290.02390.02570.2197-0.09570.1759-32.738715.695855.2426
340.23620.34490.14130.94680.09560.6878-0.1050.0920.0572-0.33150.13710.1455-0.10380.0035-0.10760.0992-0.00410.055-0.00930.0670.0511-37.957227.426457.1301
350.83130.27230.05151.9879-1.01311.2644-0.0541-0.05480.05320.1984-0.1386-0.1465-0.08180.0744-0.1410.16740.10990.04310.20380.13590.2291-36.287520.751566.6845
361.66560.22490.52661.2496-1.85353.208-0.0212-0.0394-0.0157-0.2864-0.1148-0.00690.62620.22010.30050.258-0.10320.08920.48890.08550.4698-35.60453.656446.2019
378.41071.8989-0.1560.8994-1.45884.31140.0159-0.38151.01050.0537-0.0458-0.0034-0.7674-0.089-0.93730.3675-0.00320.08350.34750.13190.469-41.907563.622258.1069
380.6157-0.4394-0.0840.40050.1880.2087-0.13-0.09610.20790.27560.1042-0.36870.2670.06630.0380.53440.0785-0.05260.50970.29410.6453-29.330150.998656.7126
392.38620.88371.10353.10562.71383.1886-0.2430.3377-0.2269-0.3183-0.08220.07060.03380.0863-0.15910.4477-0.1320.1630.43330.15430.509-39.715949.050753.5985
400.6315-0.2587-0.64371.03181.45383.78270.0697-0.17280.1287-0.2735-0.0029-0.3369-0.90190.738-0.31750.3673-0.09280.01690.48950.32010.603-34.255558.493856.6775
412.8388-3.6957-0.53367.4679-0.33880.6222-0.10080.04980.1863-0.18940.0024-0.26090.28520.62010.0190.33570.1096-0.01550.5783-0.05240.7966-27.578159.080348.5253
420.70880.4405-0.03451.5518-0.23960.96590.0283-0.1072-0.05370.1686-0.1302-0.111-0.00210.075-0.08910.1980.02590.15870.20870.24580.0903-48.074125.474478.7432
430.88630.092-0.1231.2273-0.35190.5534-0.0221-0.09160.28850.1134-0.0192-0.05720.04-0.0811-0.0464-0.0413-0.1440.1060.01350.20950.3071-47.705952.179365.838
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESSEQ 1:30)
2X-RAY DIFFRACTION2CHAIN A AND (RESSEQ 31:42)
3X-RAY DIFFRACTION3CHAIN A AND (RESSEQ 43:60)
4X-RAY DIFFRACTION4CHAIN A AND (RESSEQ 61:106)
5X-RAY DIFFRACTION5CHAIN A AND (RESSEQ 107:134)
6X-RAY DIFFRACTION6CHAIN A AND (RESSEQ 135:149)
7X-RAY DIFFRACTION7CHAIN A AND (RESSEQ 150:169)
8X-RAY DIFFRACTION8CHAIN A AND (RESSEQ 170:189)
9X-RAY DIFFRACTION9CHAIN A AND (RESSEQ 190:200)
10X-RAY DIFFRACTION10CHAIN B AND (RESSEQ 2:111)
11X-RAY DIFFRACTION11CHAIN B AND (RESSEQ 112:246)
12X-RAY DIFFRACTION12CHAIN C AND (RESSEQ 8:32)
13X-RAY DIFFRACTION13CHAIN C AND (RESSEQ 33:59)
14X-RAY DIFFRACTION14CHAIN C AND (RESSEQ 60:88)
15X-RAY DIFFRACTION15CHAIN C AND (RESSEQ 89:140)
16X-RAY DIFFRACTION16CHAIN C AND (RESSEQ 141:164)
17X-RAY DIFFRACTION17CHAIN C AND (RESSEQ 165:176)
18X-RAY DIFFRACTION18CHAIN C AND (RESSEQ 177:222)
19X-RAY DIFFRACTION19CHAIN C AND (RESSEQ 223:265)
20X-RAY DIFFRACTION20CHAIN C AND (RESSEQ 266:278)
21X-RAY DIFFRACTION21CHAIN D AND (RESSEQ 2:11)
22X-RAY DIFFRACTION22CHAIN D AND (RESSEQ 12:21)
23X-RAY DIFFRACTION23CHAIN D AND (RESSEQ 22:30)
24X-RAY DIFFRACTION24CHAIN D AND (RESSEQ 31:41)
25X-RAY DIFFRACTION25CHAIN D AND (RESSEQ 42:61)
26X-RAY DIFFRACTION26CHAIN D AND (RESSEQ 62:69)
27X-RAY DIFFRACTION27CHAIN D AND (RESSEQ 70:77)
28X-RAY DIFFRACTION28CHAIN D AND (RESSEQ 78:97)
29X-RAY DIFFRACTION29CHAIN G AND (RESSEQ 1:13)
30X-RAY DIFFRACTION30CHAIN G AND (RESSEQ 14:30)
31X-RAY DIFFRACTION31CHAIN G AND (RESSEQ 31:42)
32X-RAY DIFFRACTION32CHAIN G AND (RESSEQ 43:60)
33X-RAY DIFFRACTION33CHAIN G AND (RESSEQ 61:76)
34X-RAY DIFFRACTION34CHAIN G AND (RESSEQ 77:92)
35X-RAY DIFFRACTION35CHAIN G AND (RESSEQ 93:112)
36X-RAY DIFFRACTION36CHAIN G AND (RESSEQ 113:125)
37X-RAY DIFFRACTION37CHAIN G AND (RESSEQ 126:139)
38X-RAY DIFFRACTION38CHAIN G AND (RESSEQ 140:154)
39X-RAY DIFFRACTION39CHAIN G AND (RESSEQ 155:169)
40X-RAY DIFFRACTION40CHAIN G AND (RESSEQ 170:190)
41X-RAY DIFFRACTION41CHAIN G AND (RESSEQ 191:203)
42X-RAY DIFFRACTION42CHAIN H AND (RESSEQ 2:105)
43X-RAY DIFFRACTION43CHAIN H AND (RESSEQ 106:246)

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