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- PDB-3u0p: Crystal structure of human CD1d-lysophosphatidylcholine -

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Basic information

Entry
Database: PDB / ID: 3u0p
TitleCrystal structure of human CD1d-lysophosphatidylcholine
Components
  • Antigen-presenting glycoprotein CD1d
  • Beta-2-microglobulin
KeywordsIMMUNE SYSTEM / Antigen presentation / Natura Killer T cell receptor / 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 / early endosome lumen / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / Endosomal/Vacuolar pathway / T cell mediated cytotoxicity / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / regulation of iron ion transport / cellular response to iron(III) ion / negative regulation of iron ion transport / negative regulation of forebrain neuron differentiation / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / peptide antigen assembly with MHC class I protein complex / ER to Golgi transport vesicle membrane / regulation of erythrocyte differentiation / response to molecule of bacterial origin / HFE-transferrin receptor complex / transferrin transport / MHC class I peptide loading complex / cellular response to iron ion / negative regulation of receptor-mediated endocytosis / positive regulation of T cell cytokine production / antigen processing and presentation of endogenous peptide antigen via MHC class I / MHC class I protein complex / peptide antigen assembly with MHC class II protein complex / negative regulation of neurogenesis / cellular response to nicotine / MHC class II protein complex / positive regulation of receptor-mediated endocytosis / multicellular organismal-level iron ion homeostasis / positive regulation of T cell mediated cytotoxicity / specific granule lumen / antigen processing and presentation of exogenous peptide antigen via MHC class II / positive regulation of immune response / peptide antigen binding / phagocytic vesicle membrane / recycling endosome membrane / positive regulation of T cell activation / negative regulation of epithelial cell proliferation / Interferon gamma signaling / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / Modulation by Mtb of host immune system / positive regulation of cellular senescence / sensory perception of smell / tertiary granule lumen / MHC class II protein complex binding / DAP12 signaling / T cell differentiation in thymus / late endosome membrane / negative regulation of neuron projection development / protein refolding / ER-Phagosome pathway / early endosome membrane / amyloid fibril formation / protein homotetramerization / basolateral plasma membrane / intracellular iron ion homeostasis / learning or memory / lysosome / endosome membrane / immune response / endoplasmic reticulum lumen / Amyloid fiber formation / Golgi membrane / external side of plasma membrane / innate immune response / lysosomal membrane / focal adhesion / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / cell surface / endoplasmic reticulum / Golgi apparatus / protein homodimerization activity / : / extracellular exosome / extracellular region / membrane / identical protein binding / plasma membrane / cytoplasm / cytosol
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 / Immunoglobulin-like fold / Immunoglobulins / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
HEXANE / Chem-LSC / N-BUTANE / UNDECANE / Antigen-presenting glycoprotein CD1d / Beta-2-microglobulin
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.8 Å
AuthorsLopez-Sagaseta, J. / Sibener, L.V. / 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 28, 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 / pdbx_unobs_or_zero_occ_residues / software
Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
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.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 / _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 27, 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 / pdbx_unobs_or_zero_occ_residues
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: Antigen-presenting glycoprotein CD1d
B: Beta-2-microglobulin
C: Antigen-presenting glycoprotein CD1d
D: Beta-2-microglobulin
E: Antigen-presenting glycoprotein CD1d
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)137,96532
Polymers133,3206
Non-polymers4,64526
Water2,324129
1
A: Antigen-presenting glycoprotein CD1d
B: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,57813
Polymers44,4402
Non-polymers2,13811
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6200 Å2
ΔGint-25 kcal/mol
Surface area19960 Å2
MethodPISA
2
C: Antigen-presenting glycoprotein CD1d
D: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)46,42514
Polymers44,4402
Non-polymers1,98512
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4810 Å2
ΔGint-74 kcal/mol
Surface area20390 Å2
MethodPISA
3
E: Antigen-presenting glycoprotein CD1d
F: Beta-2-microglobulin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)44,9615
Polymers44,4402
Non-polymers5223
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2860 Å2
ΔGint-12 kcal/mol
Surface area18740 Å2
MethodPISA
Unit cell
Length a, b, c (Å)108.609, 127.189, 332.641
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number23
Space group name H-MI222

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Components

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Protein , 2 types, 6 molecules ACEBDF

#1: Protein Antigen-presenting glycoprotein CD1d / R3G1


Mass: 32408.496 Da / Num. of mol.: 3 / 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
#2: Protein Beta-2-microglobulin / Beta-2-microglobulin form pI 5.3


Mass: 12031.440 Da / Num. of mol.: 3
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 , 3 types, 3 molecules

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


Type: oligosaccharide / Mass: 513.490 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
LFucpa1-3[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1221m-1a_1-5]/1-2-2/a3-b1_a6-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(3+1)][a-L-Fucp]{}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#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 , 7 types, 152 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.: 2 / 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-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: SO4
#9: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C3H8O3
#10: Chemical ChemComp-UND / UNDECANE / LIPID FRAGMENT


Mass: 156.308 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C11H24
#11: Chemical ChemComp-NBU / N-BUTANE


Mass: 58.122 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C4H10
#12: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 129 / 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: 180

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Sample preparation

CrystalDensity Matthews: 4.31 Å3/Da / Density % sol: 71.45 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: 0.1 M Tris-HCl, 2.0 M Ammonium Sulfate, 0.03 M glycyl-glycyl-glycine, pH 8.5, 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: 1.03322 Å
DetectorType: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Aug 15, 2010
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.03322 Å / Relative weight: 1
ReflectionResolution: 2.8→50 Å / Num. all: 103995 / Num. obs: 55792 / % possible obs: 97.5 % / Redundancy: 3.9 % / Rmerge(I) obs: 0.124 / Net I/σ(I): 6.6
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsDiffraction-ID% possible all
2.8-2.852.40.748178.1
2.85-2.92.80.75188.4
2.9-2.963.10.645194.3
2.96-3.023.50.561198.1
3.02-3.083.70.513199.6
3.08-3.153.90.401199.9
3.15-3.2340.348199.9
3.23-3.324.10.281199.9
3.32-3.424.20.239199.9
3.42-3.534.20.201199.8
3.53-3.654.20.168199.8
3.65-3.84.20.148199.7
3.8-3.974.20.117199.6
3.97-4.184.20.103199.6
4.18-4.444.20.09199.5
4.44-4.794.20.088199.4
4.79-5.274.20.099199.1
5.27-6.034.20.083198.8
6.03-7.594.20.076198.3
7.59-5040.055197.3

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
PHASERphasing
PHENIX1.7.3_928refinement
PDB_EXTRACT3.1data extraction
HKL-2000data collection
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→46.032 Å / Occupancy max: 1 / Occupancy min: 0 / SU ML: 0.44 / σ(F): 1.34 / Phase error: 26.66 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2591 2841 5.09 %
Rwork0.2126 --
obs0.2149 55781 97.25 %
all-103995 -
Solvent computationShrinkage radii: 0.73 Å / VDW probe radii: 1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 53.788 Å2 / ksol: 0.332 e/Å3
Displacement parameters
Baniso -1Baniso -2Baniso -3
1-14.4692 Å2-0 Å2-0 Å2
2---8.704 Å20 Å2
3----5.7652 Å2
Refinement stepCycle: LAST / Resolution: 2.8→46.032 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8548 0 294 129 8971
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0039080
X-RAY DIFFRACTIONf_angle_d0.81112308
X-RAY DIFFRACTIONf_dihedral_angle_d17.6633295
X-RAY DIFFRACTIONf_chiral_restr0.0581313
X-RAY DIFFRACTIONf_plane_restr0.0021522
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8-2.8440.43841090.3912000X-RAY DIFFRACTION75
2.844-2.89570.4211200.36112367X-RAY DIFFRACTION88
2.8957-2.95140.41391480.31752525X-RAY DIFFRACTION94
2.9514-3.01160.34051160.2922664X-RAY DIFFRACTION98
3.0116-3.07710.32491560.27822650X-RAY DIFFRACTION100
3.0771-3.14870.34061200.25172739X-RAY DIFFRACTION100
3.1487-3.22740.30961390.23462681X-RAY DIFFRACTION100
3.2274-3.31460.28461420.22072686X-RAY DIFFRACTION100
3.3146-3.41210.26931670.21972681X-RAY DIFFRACTION100
3.4121-3.52220.281540.22582685X-RAY DIFFRACTION100
3.5222-3.64810.28461470.22232738X-RAY DIFFRACTION100
3.6481-3.79410.26391460.19742667X-RAY DIFFRACTION100
3.7941-3.96670.21751670.17642694X-RAY DIFFRACTION100
3.9667-4.17570.2341410.17132712X-RAY DIFFRACTION100
4.1757-4.43710.17851670.15312681X-RAY DIFFRACTION99
4.4371-4.77930.19331330.14922732X-RAY DIFFRACTION99
4.7793-5.25970.23831470.17962712X-RAY DIFFRACTION99
5.2597-6.01940.24841340.22752766X-RAY DIFFRACTION99
6.0194-7.57830.32661360.2382731X-RAY DIFFRACTION98
7.5783-46.03780.2231520.22232829X-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)
11.6382-0.71991.55841.9467-1.05372.9789-0.1-0.12750.24750.28910.024-0.4354-0.63770.177-0.04440.4102-0.13880.02280.34580.00620.3939-8.907651.229273.8738
20.2417-0.01110.03832.194-1.36962.0044-0.04290.1532-0.2411-0.3376-0.0518-0.2732-0.08870.32430.02910.2524-0.10210.07310.2916-0.01620.2906-6.004344.870363.8502
31.4683-0.0665-0.12232.2162-0.20491.15330.2395-0.02-0.419-0.19240.0617-0.09630.1425-0.0619-0.14650.07310.02040.13360.2657-0.05630.6447-10.555712.884776.7383
43.6123-1.9651.63934.1026-2.80425.4594-0.220.7258-0.6574-0.2380.22490.4602-0.67420.16440.17380.4321-0.1018-0.0280.252-0.07640.4114-23.280230.59473.2771
51.84821.4501-1.97521.6108-0.50714.41450.1549-0.7673-0.33361.163-0.01150.30610.45740.32750.43250.50370.10910.19290.51930.30180.3731-14.958219.893.3802
60.35560.2094-0.3821.795-0.47171.66010.0861-0.1454-0.04190.43380.1125-0.0759-0.30360.04290.19020.2603-0.03480.12720.3079-0.01170.4409-18.590730.008282.4211
70.3270.4689-1.29032.8247-3.3078.7269-0.00070.00060.2284-0.09160.00090.329-0.1796-0.5821-0.21570.2204-0.0790.10230.3151-0.0570.4939-26.485537.246379.5892
87.12691.70931.59184.4842-2.25562.0631-0.086-0.16130.2150.3358-0.5270.50760.6145-0.601-1.21580.3596-0.08050.26280.49880.01360.4914-30.555732.287191.5859
91.51461.054-1.59240.9118-0.15816.716-0.27650.0358-0.1807-0.08790.2330.01980.50780.11290.0050.2549-0.01340.02610.2611-0.04570.4517-16.618738.528677.4106
101.30720.9905-1.30433.9511-2.99295.6642-0.4388-0.049-0.29260.38240.2046-0.21140.583-0.4298-0.01180.33490.01490.22790.2681-0.00530.4735-21.281228.528288.4406
111.0899-0.08910.11032.9483-2.68325.7761-0.1535-0.02060.3048-0.17150.04860.45450.1386-0.6513-0.08180.1956-0.02070.09490.33110.06160.6435-31.326633.363878.0074
123.3734-1.0861.09313.3599-0.592.710.321-0.1447-0.3463-0.2678-0.26240.01220.47340.06340.07940.4792-0.13820.13190.2339-0.05990.5727-25.658621.017783.2993
131.5352-0.33410.30153.90510.42751.71260.59330.12050.0840.2667-0.5434-0.30110.17770.12470.04680.8381-0.0016-0.07410.47310.04920.299520.810740.820943.2556
144.59131.3578-0.6482.6459-0.40131.52930.26090.8432-0.0347-1.1338-0.05490.07370.17740.24590.01171.07260.0662-0.02370.6335-0.11040.352517.05932.616434.0741
152.4239-0.31090.53121.02290.59691.63070.18690.95260.1509-1.2240.27260.26990.4599-0.0802-0.17510.91630.0298-0.01960.89070.19610.418920.31350.035233.9759
161.9298-0.07160.46672.19540.26571.06440.0348-0.0640.04280.2373-0.02470.0798-0.1982-0.3163-0.12290.7521-0.0604-0.06490.43860.04750.265613.119249.371448.4798
171.14030.7322-0.28113.29970.31461.23940.35270.4198-0.0451-0.5187-0.25620.2182-0.202-0.3187-0.07930.47220.0238-0.13050.57690.0260.27438.051449.165839.4611
181.4650.16960.24161.4305-0.38151.88670.12680.0506-0.0687-0.1614-0.16080.23070.42980.01890.04830.2361-0.0197-0.05050.2673-0.00660.456519.673718.129164.4558
191.718-0.1540.39993.0003-1.17043.41620.02320.2901-0.4029-0.07790.08690.24310.4759-0.3493-0.04890.3044-0.0961-0.05110.2609-0.02930.746215.99949.881165.8053
202.733-0.25980.86124.3119-0.30043.06370.16670.4683-0.2151-0.5059-0.8232-0.1326-0.13570.31650.04790.12640.0272-0.12410.2628-0.06880.303830.621926.052357.7485
211.9927-0.607-0.01240.4212-0.14990.56010.11140.76120.09-0.6808-0.311-0.60360.01790.73040.1150.4997-0.03740.10850.66180.10990.560236.083829.003751.0296
222.8327-3.7761.26546.3753-0.95622.503-0.2713-0.02470.0026-0.42430.1294-0.30430.04960.15020.11870.36930.00340.02670.45590.05420.445526.868632.049850.3511
231.1956-0.5653-0.48823.95860.52531.51390.06550.29710.26890.1863-0.8138-1.2117-0.00221.0350.29210.54940.0072-0.05930.65010.24960.751740.957228.759858.0389
244.45390.5534-1.83972.8657-0.67724.25780.29720.3903-0.2496-0.4294-0.5765-1.1765-0.11080.89750.02760.35460.0279-0.03970.43470.08830.412436.352222.574463.011
251.4088-0.39940.51283.6670.77852.79320.29620.1068-0.5346-0.5644-0.25650.41460.6996-0.5571-0.06341.0145-0.0918-0.22440.7714-0.12030.5312-22.710841.544925.0888
262.16-0.1297-0.20282.1395-0.64192.9621-0.32960.0484-0.5591-0.54410.21430.50271.53450.1025-0.03781.6194-0.1318-0.10090.786-0.07950.6758-17.776130.211921.2367
271.36970.0413-0.21670.3295-0.46821.0083-0.0221-0.4396-0.38220.44980.0643-0.1931.24870.304-0.09940.9914-0.1411-0.05480.87170.03440.4964-19.734937.909736.4063
282.61290.4991-0.31242.6311-0.27352.51460.41250.12-0.0652-0.247-0.4131-0.1518-0.3315-0.2814-0.01060.607-0.0421-0.09880.5659-0.00980.2548-13.342150.030132.1089
290.62240.2135-0.12430.78060.76270.916-0.09610.4868-0.1619-0.5234-0.01870.00790.3847-0.1844-0.24671.2868-0.0209-0.11171.3277-0.1660.2702-15.999339.14430.1739
300.8940.75770.48394.63133.53592.7086-0.25750.70160.2931-0.8720.34710.11380.3122-0.27180.50981.4127-0.0486-0.61171.3052-0.0250.8819-31.023650.48648.8844
312.29210.79390.1590.49270.19150.0969-0.27220.42590.09230.0068-0.23320.2056-0.3549-0.0412-0.09012.0185-0.3731-0.44271.5066-0.49690.9723-32.752334.0121-4.5703
320.25060.1996-0.27681.3336-0.91410.71660.3625-0.1887-0.43050.557-0.07150.0102-0.262-0.1305-0.10530.8714-0.1477-0.34961.4795-0.23520.8336-35.398143.107112.2754
331.7325-0.33131.52410.1464-0.08841.8369-0.2020.2874-0.2153-0.47960.10810.55440.3979-0.2788-0.01471.0702-0.0978-0.40581.1617-0.20290.7041-29.11241.506311.1962
340.74930.43540.83560.78170.14291.1636-0.3440.3129-0.0772-0.3548-0.2282-0.30740.4813-0.5002-0.23081.19550.3365-0.19641.9156-0.32931.17-39.636249.41059.1995
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESSEQ 6:87)
2X-RAY DIFFRACTION2CHAIN A AND (RESSEQ 88:193)
3X-RAY DIFFRACTION3CHAIN A AND (RESSEQ 194:278)
4X-RAY DIFFRACTION4CHAIN B AND (RESSEQ 1:11)
5X-RAY DIFFRACTION5CHAIN B AND (RESSEQ 12:19)
6X-RAY DIFFRACTION6CHAIN B AND (RESSEQ 20:30)
7X-RAY DIFFRACTION7CHAIN B AND (RESSEQ 31:41)
8X-RAY DIFFRACTION8CHAIN B AND (RESSEQ 42:46)
9X-RAY DIFFRACTION9CHAIN B AND (RESSEQ 47:61)
10X-RAY DIFFRACTION10CHAIN B AND (RESSEQ 62:77)
11X-RAY DIFFRACTION11CHAIN B AND (RESSEQ 78:90)
12X-RAY DIFFRACTION12CHAIN B AND (RESSEQ 91:99)
13X-RAY DIFFRACTION13CHAIN C AND (RESSEQ 6:32)
14X-RAY DIFFRACTION14CHAIN C AND (RESSEQ 33:62)
15X-RAY DIFFRACTION15CHAIN C AND (RESSEQ 63:87)
16X-RAY DIFFRACTION16CHAIN C AND (RESSEQ 88:138)
17X-RAY DIFFRACTION17CHAIN C AND (RESSEQ 139:176)
18X-RAY DIFFRACTION18CHAIN C AND (RESSEQ 177:256)
19X-RAY DIFFRACTION19CHAIN C AND (RESSEQ 257:279)
20X-RAY DIFFRACTION20CHAIN D AND (RESSEQ 0:19)
21X-RAY DIFFRACTION21CHAIN D AND (RESSEQ 20:51)
22X-RAY DIFFRACTION22CHAIN D AND (RESSEQ 52:71)
23X-RAY DIFFRACTION23CHAIN D AND (RESSEQ 72:90)
24X-RAY DIFFRACTION24CHAIN D AND (RESSEQ 91:99)
25X-RAY DIFFRACTION25CHAIN E AND (RESSEQ 7:32)
26X-RAY DIFFRACTION26CHAIN E AND (RESSEQ 33:59)
27X-RAY DIFFRACTION27CHAIN E AND (RESSEQ 60:88)
28X-RAY DIFFRACTION28CHAIN E AND (RESSEQ 89:163)
29X-RAY DIFFRACTION29CHAIN E AND (RESSEQ 164:277)
30X-RAY DIFFRACTION30CHAIN F AND (RESSEQ 2:11)
31X-RAY DIFFRACTION31CHAIN F AND (RESSEQ 12:22)
32X-RAY DIFFRACTION32CHAIN F AND (RESSEQ 23:49)
33X-RAY DIFFRACTION33CHAIN F AND (RESSEQ 50:75)
34X-RAY DIFFRACTION34CHAIN F AND (RESSEQ 80:96)

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