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- PDB-1lk2: 1.35A crystal structure of H-2Kb complexed with the GNYSFYAL peptide -

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Basic information

Entry
Database: PDB / ID: 1lk2
Title1.35A crystal structure of H-2Kb complexed with the GNYSFYAL peptide
Components
  • Beta-2-microglobulin
  • H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN
  • INSULIN RECEPTOR, BETA-SUBUNIT
KeywordsIMMUNE SYSTEM / Class I MHC-peptide complex / high resolution / anisotropic and TLS refinement
Function / homology
Function and homology information


Signaling by Insulin receptor / IRS activation / Insulin receptor signalling cascade / Signal attenuation / Insulin receptor recycling / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / regulation of female gonad development / positive regulation of meiotic cell cycle / insulin-like growth factor II binding / positive regulation of developmental growth ...Signaling by Insulin receptor / IRS activation / Insulin receptor signalling cascade / Signal attenuation / Insulin receptor recycling / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / regulation of female gonad development / positive regulation of meiotic cell cycle / insulin-like growth factor II binding / positive regulation of developmental growth / male sex determination / insulin receptor complex / insulin-like growth factor I binding / exocrine pancreas development / nuclear lumen / Endosomal/Vacuolar pathway / DAP12 interactions / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / ER-Phagosome pathway / DAP12 signaling / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / insulin binding / adrenal gland development / PTB domain binding / antigen processing and presentation of exogenous peptide antigen via MHC class I / positive regulation of respiratory burst / inner ear development / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-dependent / regulation of embryonic development / positive regulation of receptor internalization / insulin receptor substrate binding / protein kinase activator activity / epidermis development / positive regulation of glycogen biosynthetic process / insulin receptor activity / cellular defense response / heart morphogenesis / phosphatidylinositol 3-kinase binding / insulin-like growth factor receptor binding / Neutrophil degranulation / positive regulation of mitotic nuclear division / positive regulation of glycolytic process / animal organ morphogenesis / lumenal side of endoplasmic reticulum membrane / positive regulation of D-glucose import / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / cellular response to iron(III) ion / negative regulation of forebrain neuron differentiation / iron ion transport / peptide antigen assembly with MHC class I protein complex / regulation of erythrocyte differentiation / 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 / receptor protein-tyrosine kinase / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / MHC class I protein complex / caveola / peptide antigen binding / cellular response to growth factor stimulus / receptor internalization / positive regulation of receptor-mediated endocytosis / negative regulation of neurogenesis / positive regulation of T cell mediated cytotoxicity / cellular response to nicotine / multicellular organismal-level iron ion homeostasis / phagocytic vesicle membrane / recycling endosome membrane / male gonad development / negative regulation of epithelial cell proliferation / positive regulation of nitric oxide biosynthetic process / sensory perception of smell / positive regulation of cellular senescence / late endosome / nuclear envelope / insulin receptor signaling pathway / glucose homeostasis / T cell differentiation in thymus / negative regulation of neuron projection development / amyloid-beta binding / protein autophosphorylation / protein refolding / protein tyrosine kinase activity / protein homotetramerization / amyloid fibril formation / intracellular iron ion homeostasis / learning or memory / lysosome / positive regulation of canonical NF-kappaB signal transduction / receptor complex / positive regulation of phosphatidylinositol 3-kinase/protein kinase B signal transduction / positive regulation of MAPK cascade / defense response to bacterium / positive regulation of cell migration / G protein-coupled receptor signaling pathway / external side of plasma membrane / positive regulation of cell population proliferation
Similarity search - Function
Insulin receptor, trans-membrane domain / Insulin receptor trans-membrane segment / Tyrosine-protein kinase, insulin-like receptor / Tyrosine-protein kinase, receptor class II, conserved site / Receptor tyrosine kinase class II signature. / Receptor L-domain / Furin-like cysteine-rich domain / Receptor L-domain superfamily / Furin-like cysteine rich region / Receptor L domain ...Insulin receptor, trans-membrane domain / Insulin receptor trans-membrane segment / Tyrosine-protein kinase, insulin-like receptor / Tyrosine-protein kinase, receptor class II, conserved site / Receptor tyrosine kinase class II signature. / Receptor L-domain / Furin-like cysteine-rich domain / Receptor L-domain superfamily / Furin-like cysteine rich region / Receptor L domain / Furin-like repeat / Furin-like repeats / MHC class I, alpha chain, C-terminal / MHC_I C-terminus / MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / Growth factor receptor cysteine-rich domain superfamily / Fibronectin type III domain / : / Fibronectin type 3 domain / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Fibronectin type-III domain profile. / Beta-2-Microglobulin / Fibronectin type III / : / MHC class I-like antigen recognition-like / Fibronectin type III superfamily / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / : / Tyrosine-protein kinase, catalytic domain / Tyrosine kinase, catalytic domain / Tyrosine protein kinases specific active-site signature. / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Tyrosine-protein kinase, active site / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Serine-threonine/tyrosine-protein kinase, catalytic domain / Protein tyrosine and serine/threonine kinase / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Immunoglobulin-like fold / Protein kinase domain profile. / Protein kinase domain / Immunoglobulins / Protein kinase-like domain superfamily / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
PHOSPHATE ION / Beta-2-microglobulin / H-2 class I histocompatibility antigen, K-B alpha chain / Insulin receptor
Similarity search - Component
Biological speciesMus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.35 Å
AuthorsLuz, J.G. / Rudolph, M.G. / Wilson, I.A. / Eisen, H.
CitationJournal: J.Immunol. / Year: 2004
Title: A peptide that antagonizes TCR-mediated reactions with both syngeneic and allogeneic agonists: functional and structural aspects.
Authors: Rudolph, M.G. / Shen, L.Q. / Lamontagne, S.A. / Luz, J.G. / Delaney, J.R. / Ge, Q. / Cho, B.K. / Palliser, D. / McKinley, C.A. / Chen, J. / Wilson, I.A. / Eisen, H.N.
History
DepositionApr 23, 2002Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 11, 2003Provider: repository / Type: Initial release
Revision 1.1Apr 28, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Non-polymer description / Version format compliance
Revision 1.3Jul 24, 2019Group: Data collection / Derived calculations / Refinement description
Category: software / struct_conn
Item: _software.classification / _software.name ..._software.classification / _software.name / _software.version / _struct_conn.pdbx_leaving_atom_flag
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp / database_PDB_caveat / 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_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 / _atom_site_anisotrop.U[1][1] / _atom_site_anisotrop.U[1][2] / _atom_site_anisotrop.U[1][3] / _atom_site_anisotrop.U[2][2] / _atom_site_anisotrop.U[2][3] / _atom_site_anisotrop.U[3][3] / _atom_site_anisotrop.pdbx_auth_asym_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_auth_comp_id / _atom_site_anisotrop.pdbx_auth_seq_id / _atom_site_anisotrop.pdbx_label_asym_id / _atom_site_anisotrop.pdbx_label_atom_id / _atom_site_anisotrop.pdbx_label_comp_id / _atom_site_anisotrop.type_symbol / _chem_comp.name / _chem_comp.type / _entity.formula_weight / _entity.pdbx_description / _entity.pdbx_number_of_molecules / _entity.type / _pdbx_struct_assembly_gen.asym_id_list / _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 2.1Nov 13, 2024Group: 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 / pdbx_entry_details / pdbx_modification_feature / 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 I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN
B: Beta-2-microglobulin
P: INSULIN RECEPTOR, BETA-SUBUNIT
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,3259
Polymers44,2873
Non-polymers1,0386
Water6,972387
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6190 Å2
ΔGint-36 kcal/mol
Surface area19090 Å2
MethodPISA
Unit cell
Length a, b, c (Å)135.549, 87.650, 45.118
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212

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Components

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Protein , 2 types, 2 molecules AB

#1: Protein H-2 CLASS I HISTOCOMPATIBILITY ANTIGEN, K-B ALPHA CHAIN / MHC CLASS I H-2KB HEAVY CHAIN


Mass: 31648.322 Da / Num. of mol.: 1
Fragment: EXTRACELLULAR DOMAIN, SEQUENCE DATABASE RESIDUES 22-295, NUMBERED 1-274
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Plasmid: pET22b(+) / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P01901
#2: Protein Beta-2-microglobulin


Mass: 11704.359 Da / Num. of mol.: 1 / Fragment: SEQUENCE DATABASE RESIDUES 21-119, NUMBERED 1-99
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Plasmid: pET22b(+) / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: P01887

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Protein/peptide , 1 types, 1 molecules P

#3: Protein/peptide INSULIN RECEPTOR, BETA-SUBUNIT / GNYSFYAL peptide


Mass: 934.005 Da / Num. of mol.: 1 / Fragment: sequence database residues 423-430, numbered 1-8 / Source method: obtained synthetically
Details: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. THE SEQUENCE OF THE PEPTIDE IS FOUND NATURALLY IN MUS MUSCULUS.
References: UniProt: P15208

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Sugars , 2 types, 2 molecules

#4: 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
#5: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
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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Non-polymers , 4 types, 391 molecules

#6: Chemical ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: PO4
#7: Chemical ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#8: Chemical ChemComp-MRD / (4R)-2-METHYLPENTANE-2,4-DIOL


Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 387 / 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: 1

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Sample preparation

CrystalDensity Matthews: 3.02 Å3/Da / Density % sol: 59.33 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: K/Na-Phosphate, MPD, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 291K
Crystal grow
*PLUS
Details: Stura, E.A., (1992) J. Mol. Biol., 228, 975.

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL9-1 / Wavelength: 0.97 Å
DetectorType: MARRESEARCH / Detector: IMAGE PLATE / Date: Feb 13, 2000 / Details: Flat mirror (vertical focusing)
RadiationMonochromator: single crystal Si(311) bent monochromator (horizontal focusing)
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97 Å / Relative weight: 1
ReflectionResolution: 1.35→30 Å / Num. obs: 117515 / % possible obs: 98.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.4 % / Biso Wilson estimate: 16.5 Å2 / Rsym value: 0.053 / Net I/σ(I): 23.95
Reflection shellResolution: 1.35→1.37 Å / Redundancy: 2.5 % / Mean I/σ(I) obs: 1.13 / Num. unique all: 5606 / Rsym value: 0.813 / % possible all: 95.3
Reflection
*PLUS
Rmerge(I) obs: 0.053
Reflection shell
*PLUS
% possible obs: 95.3 % / Num. unique obs: 5606 / Rmerge(I) obs: 0.813 / Mean I/σ(I) obs: 1.1

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Processing

Software
NameVersionClassification
REFMAC5refinement
SCALEPACKdata scaling
CNSrefinement
DENZOdata reduction
CNSphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.35→18.35 Å / Cor.coef. Fo:Fc: 0.973 / Cor.coef. Fo:Fc free: 0.97 / SU B: 2.001 / SU ML: 0.041 / Isotropic thermal model: anisotropic / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.047 / ESU R Free: 0.043 / Stereochemistry target values: Engh & Huber / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.1639 5552 5 %RANDOM
Rwork0.14949 ---
obs0.15023 104434 93.64 %-
all-109986 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 9.96 Å2
Baniso -1Baniso -2Baniso -3
1--0.26 Å20 Å20 Å2
2--0.44 Å20 Å2
3----0.18 Å2
Refinement stepCycle: LAST / Resolution: 1.35→18.35 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms3119 0 67 387 3573
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0130.0213342
X-RAY DIFFRACTIONr_bond_other_d0.0010.022916
X-RAY DIFFRACTIONr_angle_refined_deg1.6081.9594548
X-RAY DIFFRACTIONr_angle_other_deg1.1936797
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.6383378
X-RAY DIFFRACTIONr_dihedral_angle_2_deg16.93415606
X-RAY DIFFRACTIONr_chiral_restr0.1660.2481
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.023618
X-RAY DIFFRACTIONr_gen_planes_other0.0020.02692
X-RAY DIFFRACTIONr_nbd_refined0.2180.3582
X-RAY DIFFRACTIONr_nbd_other0.2010.32755
X-RAY DIFFRACTIONr_nbtor_other0.5660.54
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.170.5370
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1760.39
X-RAY DIFFRACTIONr_symmetry_vdw_other0.1960.352
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.2220.522
X-RAY DIFFRACTIONr_symmetry_hbond_other0.1280.51
X-RAY DIFFRACTIONr_mcbond_it1.1241.51916
X-RAY DIFFRACTIONr_mcangle_it1.69123118
X-RAY DIFFRACTIONr_scbond_it2.75531426
X-RAY DIFFRACTIONr_scangle_it4.0434.51430
X-RAY DIFFRACTIONr_rigid_bond_restr1.16323342
X-RAY DIFFRACTIONr_sphericity_free20.989387
X-RAY DIFFRACTIONr_sphericity_bonded3.5873249
LS refinement shellResolution: 1.35→1.385 Å / Total num. of bins used: 20 /
RfactorNum. reflection
Rfree0.282 357
Rwork0.261 6364
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)
111.35920.96833.56831.29990.38972.0030.02670.191-0.3310.00110.0149-0.08010.07770.0987-0.04150.06550.0070.0110.04290.00780.015748.367147.6778-0.57
215.2112.32483.12923.65281.35492.79380.1625-0.2456-0.14020.2304-0.07180.5526-0.0233-0.3899-0.09070.0958-0.00860.01210.14050.00380.147725.609446.8227-3.3321
313.1154-3.9882.89421.5264-1.39831.6037-0.0185-0.1284-0.10690.04120.00070.066-0.0083-0.08290.01790.063-0.00280.01170.0314-0.01070.010942.95548.06032.7054
412.137-2.3825-5.8672.7053-0.89696.8109-0.238-0.1885-0.38-0.00760.0235-0.19330.32410.14140.21450.0756-0.00620.0030.0304-0.00330.02849.728946.14437.3466
519.45941.11316.53332.99153.03337.7910.1616-0.4183-0.590.34460.04730.20170.3621-0.3102-0.20890.08040.00420.00890.07820.00550.030837.316449.11536.6088
68.4306-0.48165.34462.0936-0.4067.10990.0094-0.62650.04180.13230.03320.30890.0692-0.816-0.04260.1088-0.0040.02940.13540.00180.065537.788450.625411.2805
72.5238-0.29982.01415.4545-0.50425.8905-0.0118-0.07560.11780.09520.0683-0.1948-0.2410.2202-0.05650.0828-0.00250.00160.0797-0.00980.048849.80553.915815.5799
82.34580.46133.68920.75071.754610.0158-0.1-0.09460.08-0.0316-0.03840.1133-0.226-0.32240.13840.08880.00820.00610.04180.00990.064535.899556.7535-2.7568
95.3931-0.09053.31284.1721-5.232616.65530.07820.1817-0.1463-0.27660.33040.7136-0.0095-1.2758-0.40860.12270.0031-0.05280.1891-0.00990.178126.765545.7639-15.134
1017.6744.40586.36961.88781.52162.594-0.05430.01570.2513-0.0268-0.0748-0.0289-0.07780.0510.12910.0699-0.00470.01240.06470.01370.012248.113849.3361-5.2211
1114.68130.499711.69732.90261.247323.15970.19020.6297-0.2621-0.16660.0394-0.4774-0.02390.4316-0.22970.07260.00060.02180.11280.02090.115663.666252.9449-2.347
1215.94858.10434.87044.34472.83153.42850.00960.0393-0.3056-0.12780.0043-0.1337-0.01820.181-0.01390.08620.00170.00370.06020.01940.006445.644549.1877-10.7195
135.89142.1962-2.65732.6364-2.64974.7154-0.00050.1639-0.329-0.2783-0.03450.00160.2708-0.0570.03490.09920.0036-0.01060.0806-0.01080.013641.220546.2189-15.7451
1424.763214.79635.584314.552512.909913.01210.0888-0.7249-0.2348-0.24580.0856-0.3725-0.3021-0.0536-0.17440.08470.00430.00420.11580.02380.012250.57452.8323-13.8448
1513.69353.448412.369910.63774.240121.0918-0.29050.03020.2273-0.42740.1842-0.382-0.41580.84780.10630.1096-0.03250.0290.1723-0.00380.061954.596255.851-15.6014
162.94663.85053.94928.592.0695.33410.01010.23-0.3828-0.02270.0711-0.01660.1490.1606-0.08120.1230.00990.01350.0721-0.00990.018245.266548.8651-21.2958
174.33451.88491.01069.30373.47576.2402-0.08410.14560.1697-0.30870.03320.0224-0.22410.07680.05090.08750.02210.00580.06420.01290.026442.243557.7668-20.906
187.0821-1.30391.37065.5865-3.556510.60770.00730.50090.0482-0.2504-0.2608-0.3111-0.01410.50470.25350.08570.00230.00790.09530.01860.070651.841161.0634-8.4763
194.3789-0.10780.29492.4681-2.92978.5-0.0234-0.03120.29340.0955-0.045-0.0048-0.29190.15630.06840.0548-0.0088-0.00760.0385-0.00860.071456.272156.54766.8126
205.9426-0.06031.326817.79155.227319.2064-0.1145-0.1265-0.17990.2764-0.02740.22290.166-0.17190.14190.06490.01120.00270.0775-0.0010.102757.665446.873113.9445
21-0.1701-4.02771.694934.08614.9199-0.167-0.0883-0.1293-0.03780.26850.0979-0.57460.01950.0233-0.00950.0941-0.0060.01930.1241-0.01130.146360.749136.281413.2303
2216.624122.11129.509337.016316.19126.60740.1386-0.1947-0.34190.4508-0.2748-0.21210.2916-0.19920.13620.1562-0.00040.01980.08980.04350.173855.182114.3188.3217
2361.2126-2.0544-10.921217.7263.1588.7901-0.09462.7663-1.9406-1.967-0.0145-0.41450.0212-0.94510.10920.4498-0.06470.09380.2913-0.09960.266551.56974.6139-2.5922
242.03241.7504-0.33518.62228.56734.7897-0.07480.0694-0.28760.17350.0363-0.17440.2417-0.00090.03850.09730.01230.00950.06720.02520.133854.915317.73995.8145
255.377-0.6584-2.40835.86853.66464.64180.23470.16120.2611-0.33430.0982-0.2597-0.3840.1076-0.33290.0674-0.00440.03790.06520.00670.123758.728633.96046.286
266.67872.93430.200617.47150.42271.3965-0.16960.1668-0.2586-0.79770.1625-0.77810.00630.29950.00710.1633-0.00780.06820.134-0.03260.200863.391418.8837-0.3456
274.45480.94690.58215.01551.31944.56650.08140.6448-0.5518-0.56720.1508-0.64480.34930.475-0.23220.16860.0530.04880.1744-0.05050.208356.08325.26640.3784
281.6443-0.4014-0.348611.40743.49392.1052-0.07020.1867-0.3557-0.378-0.0001-0.28610.1437-0.01820.07030.13380.01420.04780.0745-0.01290.154955.505417.93950.9912
2919.105111.83084.057938.43272.59838.0519-0.10470.0443-2.09010.44810.0179-1.04630.81110.19450.08680.27910.05780.08620.1205-0.00810.591660.72384.22191.8697
3024.7543-4.4749-7.93646.2389-35.946253.544-0.1929-0.2593-1.8828-1.0329-0.5464-1.92622.40621.29370.73930.28780.12430.02310.1457-0.04670.667267.10157.37082.7442
312.88685.0264-0.099722.17763.1182-0.5214-0.15840.028-0.6766-0.4410.0789-0.56280.070.19940.07950.11130.01730.04770.1071-0.01040.260465.155420.46412.9404
3213.7686-3.87351.502-0.2065-0.30884.4745-0.0129-0.4591-0.03810.20940.1809-0.2337-0.05720.2649-0.1680.0859-0.02330.02730.1488-0.03570.159267.620630.22298.8118
3365.126162.03919.622681.1282-0.45859.05871.0435-0.7136-2.52230.879-0.5073-2.24680.8089-0.5429-0.53620.2108-0.001-0.0410.19320.06490.34564.214.81728.1216
3421.5112-9.377119.992916.4632-11.310353.48790.22271.44140.5015-0.7348-0.7269-0.1437-0.59540.62090.50420.24890.0008-0.02720.1404-0.00120.128437.467730.9399-8.3001
355.09070.61634.57632.67460.78457.55470.06640.0208-0.2117-0.16050.05230.10740.12370.0367-0.11870.07410.0090.00470.03090.00680.070942.767225.9586.5452
364.21973.072-3.96185.5257-4.82715.07730.2514-0.7805-0.53830.5487-0.465-0.58050.04250.56070.21360.1642-0.0443-0.04340.20350.07220.132648.421724.442920.5049
372.5916-0.14963.11681.8127-3.525512.91210.079-0.0632-0.003-0.0302-0.02890.09450.2396-0.0325-0.05020.06350.00170.0070.0183-0.00390.062942.43230.30248.1633
384.55471.261-2.02744.7467-1.37718.62430.18980.20670.0578-0.12730.10460.4477-0.128-0.3463-0.29440.1184-0.0167-0.02510.04630.01580.098334.600735.3915-3.424
392.04042.9818-2.484514.828-16.670519.3622-0.0407-0.12260.1521-0.20750.16530.3460.0901-0.2776-0.12460.09560.00360.01720.0598-0.01210.113532.969928.183811.3986
409.459913.2048-6.135626.828-10.36474.32090.9392-0.43041.23411.554-0.40181.6965-0.62640.0039-0.53740.1874-0.02730.10340.1179-0.03920.200931.984730.89116.3435
4110.18124.4925-8.85822.4137-2.944712.16790.05710.11680.34810.10360.0620.777-0.3401-0.2762-0.11910.08910.00550.00130.0333-0.0060.090238.898538.46378.6205
421.29490.67921.1772.2939-2.022420.3214-0.05740.07310.017-0.1272-0.0847-0.0993-0.16360.60630.1420.0865-0.0098-0.00090.06030.00680.089544.072639.7013-4.9392
431.72130.38470.63524.1949-4.21839.74270.016-0.2333-0.01270.2605-0.06550.0688-0.32620.05160.04940.0461-0.00460.01390.0465-0.0020.081741.352933.150510.3892
447.56342.36785.62254.225-1.89638.76110.4184-0.5-0.53060.31-0.2419-0.29420.27920.0271-0.17650.1222-0.0299-0.00590.1350.03320.126338.799919.312719.8477
455.1884-6.95019.7716.4301-15.786823.93890.0047-0.4313-0.2101-0.36390.62080.86980.3089-1.1781-0.62540.0902-0.0198-0.00570.08980.02020.13331.015227.074.9477
46-0.19413.817-4.574418.3077-18.429425.0732-0.30360.2973-0.1314-1.02620.55540.54551.0661-0.4376-0.25180.2184-0.0718-0.07090.120.00730.17729.471726.7561-3.2265
477.4040.37.54482.1293-3.105513.95290.0943-0.0112-0.1413-0.5649-0.01720.13890.0530.007-0.07710.1525-0.006-0.00670.0314-0.01060.102935.121620.7356.3751
4815.4866-8.5976-5.97288.50056.0199-0.097-0.0878-0.2854-0.59110.0839-0.03690.08180.32570.4820.12470.1584-0.00210.01060.09050.03160.208444.610718.047211.8423
494.2572-0.44485.07730.3663-0.43288.04180.0499-0.00050.0216-0.0822-0.04120.0302-0.0026-0.1933-0.00870.08850.01260.0020.0691-0.00350.074941.870358.0917-6.9533
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
1X-RAY DIFFRACTION1AA1 - 121 - 12
2X-RAY DIFFRACTION2AA13 - 2113 - 21
3X-RAY DIFFRACTION3AA22 - 2822 - 28
4X-RAY DIFFRACTION4AA28 - 3428 - 34
5X-RAY DIFFRACTION5AA34 - 3734 - 37
6X-RAY DIFFRACTION6AA37 - 5037 - 50
7X-RAY DIFFRACTION7AA50 - 5650 - 56
8X-RAY DIFFRACTION8AA57 - 8557 - 85
9X-RAY DIFFRACTION9AA85 - 9485 - 94
10X-RAY DIFFRACTION10AA94 - 10394 - 103
11X-RAY DIFFRACTION11AA103 - 111103 - 111
12X-RAY DIFFRACTION12AA111 - 118111 - 118
13X-RAY DIFFRACTION13AA118 - 124118 - 124
14X-RAY DIFFRACTION14AA124 - 126124 - 126
15X-RAY DIFFRACTION15AA126 - 133126 - 133
16X-RAY DIFFRACTION16AA133 - 137133 - 137
17X-RAY DIFFRACTION17AA138 - 151138 - 151
18X-RAY DIFFRACTION18AA152 - 162152 - 162
19X-RAY DIFFRACTION19AA163 - 175163 - 175
20X-RAY DIFFRACTION20AA176 - 179176 - 179
21X-RAY DIFFRACTION21AA179 - 186179 - 186
22X-RAY DIFFRACTION22AA186 - 193186 - 193
23X-RAY DIFFRACTION23AA193 - 198193 - 198
24X-RAY DIFFRACTION24AA198 - 206198 - 206
25X-RAY DIFFRACTION25AA206 - 214206 - 214
26X-RAY DIFFRACTION26AA214 - 219214 - 219
27X-RAY DIFFRACTION27AA219 - 241219 - 241
28X-RAY DIFFRACTION28AA241 - 250241 - 250
29X-RAY DIFFRACTION29AA250 - 254250 - 254
30X-RAY DIFFRACTION30AA254 - 256254 - 256
31X-RAY DIFFRACTION31AA257 - 262257 - 262
32X-RAY DIFFRACTION32AA262 - 270262 - 270
33X-RAY DIFFRACTION33AA270 - 274270 - 274
34X-RAY DIFFRACTION34BB1 - 61 - 6
35X-RAY DIFFRACTION35BB6 - 116 - 11
36X-RAY DIFFRACTION36BB11 - 2111 - 21
37X-RAY DIFFRACTION37BB21 - 2821 - 28
38X-RAY DIFFRACTION38BB28 - 3628 - 36
39X-RAY DIFFRACTION39BB36 - 4136 - 41
40X-RAY DIFFRACTION40BB41 - 5041 - 50
41X-RAY DIFFRACTION41BB50 - 5250 - 52
42X-RAY DIFFRACTION42BB52 - 6252 - 62
43X-RAY DIFFRACTION43BB62 - 7062 - 70
44X-RAY DIFFRACTION44BB70 - 7870 - 78
45X-RAY DIFFRACTION45BB78 - 8378 - 83
46X-RAY DIFFRACTION46BB83 - 9183 - 91
47X-RAY DIFFRACTION47BB91 - 9491 - 94
48X-RAY DIFFRACTION48BB94 - 9994 - 99
49X-RAY DIFFRACTION49PC1 - 81 - 8
Software
*PLUS
Version: 5 / Classification: refinement
Refinement
*PLUS
% reflection Rfree: 5 % / Rfactor Rfree: 0.164 / Rfactor Rwork: 0.149
Solvent computation
*PLUS
Displacement parameters
*PLUS
Refine LS restraints
*PLUS
Refine-IDTypeDev ideal
X-RAY DIFFRACTIONr_bond_d0.013
X-RAY DIFFRACTIONr_angle_d
X-RAY DIFFRACTIONr_angle_deg1.19
LS refinement shell
*PLUS
Lowest resolution: 1.39 Å

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