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- PDB-7ucy: Integrin alaphIIBbeta3 complex with gantofiban -

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Basic information

Entry
Database: PDB / ID: 7ucy
TitleIntegrin alaphIIBbeta3 complex with gantofiban
Components
  • 10E5 Fab heavy chain
  • 10E5 Fab light chain
  • Integrin alpha-IIb heavy chain
  • Isoform Beta-3C of Integrin beta-3
KeywordsCELL ADHESION/INHIBITOR / Complex / Inhibitor / BLOOD CLOTTING / CELL ADHESION / CELL ADHESION-INHIBITOR complex
Function / homology
Function and homology information


tube development / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / regulation of extracellular matrix organization / platelet alpha granule membrane / positive regulation of glomerular mesangial cell proliferation ...tube development / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / regulation of extracellular matrix organization / platelet alpha granule membrane / positive regulation of glomerular mesangial cell proliferation / integrin alphav-beta3 complex / negative regulation of lipoprotein metabolic process / alphav-beta3 integrin-PKCalpha complex / fibrinogen binding / maintenance of postsynaptic specialization structure / alphav-beta3 integrin-HMGB1 complex / blood coagulation, fibrin clot formation / negative regulation of lipid transport / vascular endothelial growth factor receptor 2 binding / glycinergic synapse / negative regulation of low-density lipoprotein receptor activity / angiogenesis involved in wound healing / Elastic fibre formation / regulation of release of sequestered calcium ion into cytosol / mesodermal cell differentiation / cell-substrate junction assembly / alphav-beta3 integrin-IGF-1-IGF1R complex / platelet-derived growth factor receptor binding / filopodium membrane / extracellular matrix binding / regulation of postsynaptic neurotransmitter receptor internalization / positive regulation of fibroblast migration / positive regulation of vascular endothelial growth factor receptor signaling pathway / apolipoprotein A-I-mediated signaling pathway / regulation of bone resorption / apoptotic cell clearance / positive regulation of cell adhesion mediated by integrin / wound healing, spreading of epidermal cells / heterotypic cell-cell adhesion / integrin complex / Molecules associated with elastic fibres / positive regulation of leukocyte migration / positive regulation of cell-matrix adhesion / cellular response to insulin-like growth factor stimulus / smooth muscle cell migration / microvillus membrane / negative chemotaxis / cell adhesion mediated by integrin / Syndecan interactions / p130Cas linkage to MAPK signaling for integrins / activation of protein kinase activity / cellular response to platelet-derived growth factor stimulus / cell-substrate adhesion / protein disulfide isomerase activity / positive regulation of smooth muscle cell migration / positive regulation of osteoblast proliferation / TGF-beta receptor signaling activates SMADs / PECAM1 interactions / lamellipodium membrane / GRB2:SOS provides linkage to MAPK signaling for Integrins / negative regulation of macrophage derived foam cell differentiation / platelet-derived growth factor receptor signaling pathway / negative regulation of lipid storage / fibronectin binding / ECM proteoglycans / positive regulation of T cell migration / positive regulation of bone resorption / Integrin cell surface interactions / coreceptor activity / negative regulation of endothelial cell apoptotic process / positive regulation of substrate adhesion-dependent cell spreading / cell adhesion molecule binding / positive regulation of endothelial cell proliferation / embryo implantation / positive regulation of endothelial cell migration / Integrin signaling / substrate adhesion-dependent cell spreading / cell-matrix adhesion / response to activity / Signal transduction by L1 / integrin-mediated signaling pathway / regulation of actin cytoskeleton organization / protein kinase C binding / positive regulation of smooth muscle cell proliferation / Signaling by high-kinase activity BRAF mutants / wound healing / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / MAP2K and MAPK activation / platelet activation / platelet aggregation / ruffle membrane / VEGFA-VEGFR2 Pathway / cell-cell adhesion / cellular response to mechanical stimulus / positive regulation of angiogenesis / Signaling by RAF1 mutants / Signaling by moderate kinase activity BRAF mutants / Paradoxical activation of RAF signaling by kinase inactive BRAF / Signaling downstream of RAS mutants / regulation of protein localization
Similarity search - Function
Integrin beta, epidermal growth factor-like domain 1 / Integrin beta epidermal growth factor like domain 1 / Integrin beta subunit, cytoplasmic domain / Integrin beta cytoplasmic domain / Integrin_b_cyt / : / Integrin alpha Ig-like domain 3 / Integrin beta tail domain / Integrin beta subunit, tail / Integrin beta tail domain superfamily ...Integrin beta, epidermal growth factor-like domain 1 / Integrin beta epidermal growth factor like domain 1 / Integrin beta subunit, cytoplasmic domain / Integrin beta cytoplasmic domain / Integrin_b_cyt / : / Integrin alpha Ig-like domain 3 / Integrin beta tail domain / Integrin beta subunit, tail / Integrin beta tail domain superfamily / Integrin_B_tail / Integrin beta subunit, VWA domain / Integrin beta subunit / Integrin beta N-terminal / Integrin beta chain VWA domain / Integrin plexin domain / Integrins beta chain cysteine-rich domain signature. / Integrin beta subunits (N-terminal portion of extracellular region) / Integrin alpha cytoplasmic region / EGF-like domain, extracellular / EGF-like domain / Integrin alpha-2 / Integrin alpha Ig-like domain 1 / : / Integrin alpha Ig-like domain 2 / Integrin alpha chain / Integrin alpha beta-propellor / Integrin alpha chain, C-terminal cytoplasmic region, conserved site / Integrins alpha chain signature. / FG-GAP repeat profile. / Integrin alpha (beta-propellor repeats). / FG-GAP repeat / FG-GAP repeat / Integrin alpha, N-terminal / Integrin domain superfamily / PSI domain / domain found in Plexins, Semaphorins and Integrins / von Willebrand factor A-like domain superfamily / EGF-like domain signature 2. / EGF-like domain signature 1.
Similarity search - Domain/homology
: / Chem-MV8 / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.34996314573 Å
AuthorsLin, F.-Y. / Zhu, J. / Zhu, J. / Springer, T.A.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI)HL-103526 United States
CitationJournal: Cell / Year: 2022
Title: A general chemical principle for creating closure-stabilizing integrin inhibitors.
Authors: Lin, F.Y. / Li, J. / Xie, Y. / Zhu, J. / Huong Nguyen, T.T. / Zhang, Y. / Zhu, J. / Springer, T.A.
History
DepositionMar 17, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 17, 2022Provider: repository / Type: Initial release
Revision 1.1Mar 8, 2023Group: Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Integrin alpha-IIb heavy chain
B: Isoform Beta-3C of Integrin beta-3
C: Integrin alpha-IIb heavy chain
D: Isoform Beta-3C of Integrin beta-3
E: 10E5 Fab heavy chain
F: 10E5 Fab light chain
H: 10E5 Fab heavy chain
L: 10E5 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)302,66541
Polymers297,4068
Non-polymers5,25933
Water23,0771281
1
A: Integrin alpha-IIb heavy chain
B: Isoform Beta-3C of Integrin beta-3
H: 10E5 Fab heavy chain
L: 10E5 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)151,42620
Polymers148,7034
Non-polymers2,72316
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Integrin alpha-IIb heavy chain
D: Isoform Beta-3C of Integrin beta-3
E: 10E5 Fab heavy chain
F: 10E5 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)151,23921
Polymers148,7034
Non-polymers2,53617
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)258.550, 144.460, 105.100
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Space group name HallP22ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x+1/2,y+1/2,-z
#4: -x,-y,z

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Components

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Protein , 2 types, 4 molecules ACBD

#1: Protein Integrin alpha-IIb heavy chain


Mass: 49515.965 Da / Num. of mol.: 2 / Fragment: UNP Residues 32-488
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ITGA2B, GP2B, ITGAB / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: P08514
#2: Protein Isoform Beta-3C of Integrin beta-3 / Platelet membrane glycoprotein IIIa / GPIIIa


Mass: 52087.902 Da / Num. of mol.: 2 / Fragment: UNP Residues 27-498
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ITGB3, GP3A / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: P05106

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Antibody , 2 types, 4 molecules EHFL

#3: Antibody 10E5 Fab heavy chain


Mass: 23766.473 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Mus musculus (house mouse)
#4: Antibody 10E5 Fab light chain


Mass: 23332.686 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Production host: Mus musculus (house mouse)

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Sugars , 4 types, 6 molecules

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


Type: oligosaccharide / Mass: 910.823 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3[DManpa1-6]DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,5,4/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3-3/a4-b1_b4-c1_c3-d1_c6-e1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#6: Polysaccharide 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#7: Polysaccharide alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1- ...alpha-D-mannopyranose-(1-3)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#11: 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.: 2 / 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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Non-polymers , 6 types, 1308 molecules

#8: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: SO4
#9: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#10: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mn
#12: Chemical ChemComp-MV8 / (4-{[(5R)-3-(4-carbamimidoylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl}piperazin-1-yl)acetic acid


Mass: 361.396 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C17H23N5O4 / Feature type: SUBJECT OF INVESTIGATION
#13: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#14: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1281 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY

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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: 3.3 Å3/Da / Density % sol: 62.72 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.9
Details: 11% PEG 8000, 0.2 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.9

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 0.963 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Aug 25, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.963 Å / Relative weight: 1
ReflectionResolution: 2.34996314573→50 Å / Num. obs: 315839 / % possible obs: 99.7 % / Redundancy: 2.14 % / Biso Wilson estimate: 48.3293075264 Å2 / CC1/2: 0.976 / Net I/σ(I): 3.78
Reflection shellResolution: 2.35→2.41 Å / Num. unique obs: 23370 / CC1/2: 0.111

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3T3P

3t3p


Resolution: 2.34996314573→48.9796841342 Å / SU ML: 0.480241925126 / Cross valid method: FREE R-VALUE / σ(F): 0.942615584208 / Phase error: 30.577130582
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.23081459087 3844 1.21765022649 %
Rwork0.221276945463 311846 -
obs0.221398991762 315690 99.6697565165 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 74.4580797996 Å2
Refinement stepCycle: LAST / Resolution: 2.34996314573→48.9796841342 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 308 1281 22304
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0074471298483821763
X-RAY DIFFRACTIONf_angle_d0.57601136482129562
X-RAY DIFFRACTIONf_chiral_restr0.04334261382143284
X-RAY DIFFRACTIONf_plane_restr0.003770437879683834
X-RAY DIFFRACTIONf_dihedral_angle_d11.905634476412945
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.35-2.37970.4356656445541450.40479501107811560X-RAY DIFFRACTION99.7018739353
2.3797-2.4110.4366821093521390.39565324968311516X-RAY DIFFRACTION99.794502954
2.411-2.4440.4296264615541450.38992041725311641X-RAY DIFFRACTION99.7798848629
2.444-2.4790.3889328969351410.38488511621211484X-RAY DIFFRACTION99.7682801236
2.479-2.5160.3157174771471430.3723841162311604X-RAY DIFFRACTION99.821549966
2.516-2.55530.3893164246241420.36992172446911559X-RAY DIFFRACTION99.7953091684
2.5553-2.59720.3860170192011460.36018006890411543X-RAY DIFFRACTION99.8377177998
2.5972-2.64190.3781185358411400.35205554463411567X-RAY DIFFRACTION99.7698994375
2.6419-2.690.3372602330751410.34885953598111588X-RAY DIFFRACTION99.7363945578
2.69-2.74170.3720497225421450.34580554401311546X-RAY DIFFRACTION99.7866165927
2.7417-2.79770.322513494761380.32374826629611511X-RAY DIFFRACTION99.8371614673
2.7977-2.85850.3608203364961420.31295103860111573X-RAY DIFFRACTION99.6597192684
2.8585-2.9250.293884602021430.29768575906811627X-RAY DIFFRACTION99.8811948405
2.925-2.99810.2522087694381430.28551879297311539X-RAY DIFFRACTION99.8290890446
2.9981-3.07920.2964174352261430.27200012336911605X-RAY DIFFRACTION99.6860415783
3.0792-3.16980.2690020390211400.25893875740711504X-RAY DIFFRACTION99.7772065124
3.1698-3.27210.2423146081831460.25090317941911594X-RAY DIFFRACTION99.7196976132
3.2721-3.3890.2697764868411430.23221652025211532X-RAY DIFFRACTION99.7096250747
3.389-3.52460.1985097309461370.21108728635911569X-RAY DIFFRACTION99.5154297373
3.5246-3.6850.2282202175571450.19262025912911486X-RAY DIFFRACTION99.5293513606
3.685-3.87920.2108115805191460.18660109531511565X-RAY DIFFRACTION99.5748660828
3.8792-4.12210.1802900916121430.17002082610811519X-RAY DIFFRACTION99.5475885617
4.1221-4.44020.1670838028741440.15257787778111530X-RAY DIFFRACTION99.6925704526
4.4402-4.88670.1486320685971390.14519408344611544X-RAY DIFFRACTION99.5738515299
4.8867-5.59290.1430694633271480.15160394497911571X-RAY DIFFRACTION99.5159646739
5.5929-7.04320.1899316747711390.17420478647711515X-RAY DIFFRACTION99.5302758562
7.0432-48.97968413420.1581266545641380.15049089480511454X-RAY DIFFRACTION98.7645906109
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)
16.40798871719-1.7585923771-1.813237922084.215276708511.921403094924.495513523950.1079360244510.2485520804510.079905629954-0.373443511714-0.1623261961360.173631595675-0.0317064996989-0.4124163276960.06587290762720.390364172705-0.00189067244681-0.00139477077590.2859343546640.07392752729840.26912032120746.702841942790.584738122438.3580737523
21.48936562482-0.295539549595-0.1809817580141.144378969930.3020625574231.107141453360.0528384936524-0.0995515878347-0.01323242134680.268880572731-0.09944010945880.205270065010.177065241078-0.1753386769350.06906979929410.498005803333-0.04184213309230.1176311642620.2881116452340.01377129199360.39738911071145.146916439992.881400026862.40310834
31.472511796390.3192701587980.5232450630372.433565734120.3797530501452.532764246620.027760900203-0.0160334222694-0.2009612505780.1359756755320.0662411297912-0.1816553062730.3292426405890.135865592023-0.07092137429980.4411718680040.07214684363410.07196655685190.2646268855960.03036883859330.33815984300164.398691386283.531449016347.2406975511
47.00204088515-4.50926681755-3.518454097524.143451884092.856577628044.289146938080.09051998281830.07806511874740.3569628389730.003864128136750.459447622888-0.8485447417340.3083666370221.35573285557-0.4828315760550.5726357753460.11620261847-0.06819726181471.29471893455-0.1599578357320.875159063965113.500149534100.88257367643.6450420532
51.424445105280.5931733999980.2291666636172.185621480440.5319859581810.9939077376460.0418548742202-0.1134417928510.1834475856770.173455723348-0.003364696750130.000285291517438-0.1797382210480.027315191338-0.04295717934980.5129358206170.006713196261810.04611150611860.278875719460.006216731392910.39578295136566.7198199242117.75213394263.6586850726
64.45036106996-3.18652719226-5.216270172283.566762032453.339729291656.39200469392-0.27065274289-0.125512608477-0.1033646121750.3140793489050.235111987816-0.2611742833890.6472881424050.74106364172-0.03013787474770.5406622927960.0608317317805-0.1083887809290.740202453742-0.1080563744690.6728618937796.8040049208106.16526019556.801254844
78.633179615773.290464093840.7499137898955.53189335092-3.049326112112.72032071276-0.2238919027660.449381257595-0.0706638647161-1.044305983170.60690869508-1.115967027560.5595750189741.94333912596-0.4452753975530.7836680582040.2868046114060.1814659990921.78975537641-0.08425399843150.943614165872115.74562181889.439741196119.6859110309
86.357223684811.31738188438-3.212020023942.54773761894-0.101142000454.66936791463-0.170129406756-0.3990575699280.04054690238980.006983904508210.00855590684338-0.2432306077980.03010979529380.8140063907350.1476728051490.371096423267-0.002882462436270.007188112169370.527715051758-0.04962429497110.3447220437487.720217210595.005463734132.353410308
92.271062685450.6022485759470.2923583035641.16663925289-0.4372653451621.78408742439-0.1427981969750.376205405942-0.138851119919-0.4002582026850.00548479938379-0.2441257477870.2536088057260.5366324035570.1851856406490.5607735155680.04473934284560.1544783593880.651636838247-0.008661085069420.4397281446490.558902568988.9808981358108.044325148
102.85564624695-0.6343733061170.8894042418051.9684448533-0.04525798099133.91077700472-0.126511264372-0.051876513401-0.45127347581-0.1402114144120.0896432855855-0.06247652779370.6521742436080.1208032789240.04566390696210.5560710891260.01135681273890.1390808628870.3651424471520.02920332294450.42783618290373.996492499879.2968202847127.363766551
112.649945604791.30351062697-2.759700967352.15070095989-2.458813074346.44927982013-0.3282341589220.694940357598-0.1007160811950.003683020570010.3779875022890.3026791342410.812419505878-1.71985307108-0.2028722360840.835344662463-0.4109637002220.01379033497011.40002267855-0.02553903219060.73011887293320.39901056880.1667464133129.91333669
122.37198029171-0.4196474277040.5499869106950.728060323303-0.4522418391253.1818566869-0.1149502977680.4911287659520.329691827402-0.1727626685920.1314737612640.0507565176369-0.123757205041-0.350627164663-0.02832789060450.548415449254-0.08590972524080.01172839176310.5650817682860.1006464102620.40328968984960.8237438069102.771086841100.341308103
132.890465394811.94325236106-2.709164735172.10174923033-1.943968336592.18718997005-0.3897759854670.601784196466-0.28094119658-0.1587603592340.3320748086970.0567714598250.626133871465-0.7150401545320.2453824898750.730855890459-0.222980670812-0.0006315450355991.012619309570.04674091115460.58034072380635.172082298986.1248995509115.026815148
142.40712699553.885599330452.837893930356.377571679084.700321960393.56705663803-0.360142049748-0.508384856938-0.9598822342290.471196998499-0.09728010076280.385808641591.28386722875-1.337424439260.3767493382330.996010962033-0.2117525954210.222680652530.982934945783-0.09891185538031.0382278409221.9407678278.0492984489157.544070762
158.69568513873-0.84094998883-4.071913247027.7659720652-2.518632612453.004492126460.03803764998180.401625357741-0.471283352265-1.56430185761-0.626918914028-0.1173408401922.675929454122.023797109640.5241136456341.256129001430.06795839593990.1813265402831.02519162751-0.07275065131170.710209950731120.42101803782.815057476483.5160571578
168.79919284557-4.650118689553.47084156297.456254043284.486885238359.532631264890.814395071082-0.699311092333-0.844707478444-0.0791535049659-0.1824617931080.4827959856961.71329072496-0.634905667959-0.9660376729831.48476080502-0.3803641311540.1474005571041.032040736370.04142801650890.704748921804110.49966182282.73511621189.2939336992
177.13441270421-3.173171564464.490051139146.14575037032.335256565076.865883884990.2192214448940.5776684090771.07900607411-0.702763580788-0.076593650048-0.4623998695530.757778590210.16907190377-0.06955533073040.906469350038-0.09206065245480.2948555206110.9327197525490.08171896249210.643316038242117.2643209395.583010675387.3902934961
182.02325710881-0.406365317942.385289835199.664639031143.405629402025.832633204210.5932745591280.8259169300690.0413581612996-1.08465581587-0.7133423062890.2277896940880.610272741281-0.5066794869250.3700921931720.994319998694-0.004896106791420.1274165178491.189891401270.06894066131830.649340023339107.91468177996.573660739782.9137613008
197.1820904104-2.62537770495-3.602611156982.711199531042.37143686612.73586050818-0.06034693097730.642526400067-0.129695537922-0.697074147346-0.0941195325622-0.2105915925870.6000788338710.114835505430.388723729541.01066548862-0.1472906485570.2705186951110.9807475334420.02759068382180.613693272705114.35118050289.410495437487.8817380771
206.22056868653-0.502511572527-3.930133923935.05491852182-1.727981341363.321414072921.447493137670.96366936350.458940744136-1.18956667397-0.2290360298620.1212032107441.03315671063-0.0179257619095-1.426910286821.662059305010.4636728595620.299313315381.734027775780.06437973989260.867648672704131.38819088284.722484560372.4366671267
216.945469305213.126435474491.476253329376.553990636114.129199767944.358078697610.543109269281.25351348781-0.790657556411-0.4018426653780.229991519128-1.855941660950.7940940389421.01455869249-0.5128110178931.586429224930.4380381556710.02690629812751.451904965570.08641365010771.25894651897151.38219319982.916158210179.6460644165
228.332884588690.9642526754822.083700987798.091817677563.799459401724.98307516451.027583878320.795724730535-0.1816991466430.258234903268-0.718881943696-0.94212032490.8743694716910.633640316713-0.4021616675431.198864934620.2070776042980.1934150808951.41642645240.1816451535631.01361942194147.56314354286.411013932387.1170171649
232.12552168611.6430510474-0.477362836764.633313622813.282821914464.085061877140.6953931553551.13869715378-0.749363997951-0.1274186913970.162341517116-0.8358933161751.019786735181.7110707761-0.5705481550311.300347883540.7134400962010.1798571917021.943849836130.02406937504561.27152891138153.71209754884.382262078381.4874692388
242.17631835020.856199361656-1.090174029594.996002996063.102991941544.442947666860.3120111698441.40116847464-0.958370144552-0.188395365715-0.133642059301-1.261485616981.007048874441.25582395997-0.3277201651431.493659917380.690549779309-0.03623463848131.96342656526-0.2370947292821.63072047276151.06956175376.884092986975.9112923999
255.52141021822-5.222689421555.330783461585.22341517923-5.398754835278.157667232380.122781838056-0.3930672538610.604071235764-0.239577500457-0.184747108818-1.158050015820.1692115671510.958268226046-0.03967474569630.63565713894-0.09626777795690.1214449549431.16495487281-0.02382345284391.27505826245131.247437489103.943961899100.912437522
265.22278951393-4.172667721660.6852947501553.59938186761-1.110264479741.38948862969-0.471322613546-0.01950615920951.32076282982-0.122907060188-0.157394739556-1.287058768810.05752998417790.684928305190.4543816282140.546428055536-0.1194890976170.1118086925811.086460053950.05163151221411.04725974279121.457231143104.352332235101.195946027
273.26749584537-1.81536310091.745704872173.71318627953-1.062693390373.10788658431-0.3111666111460.1108845541310.3584190016050.0994506346505-0.0624002495752-0.6989209741520.1167554235450.2269027591170.2553552186880.603398659361-0.09707563097270.136409502091.01999794093-0.03902928881950.821606708505122.40923905896.705324764105.821757311
283.23177724398-1.734495801132.039318719343.06354899008-1.711934643053.53999469515-0.1040474115240.4603234171280.661516547039-0.176135638472-0.292671090472-1.051881441340.4248670592110.6854751561470.3662476829590.60131890601-0.1406744610250.2897536121841.095652261520.03257062002981.00811015004124.6074094398.595695555999.2182028402
292.73453942858-0.211707826478-0.1287992120231.69863196123-0.4212700078970.115075436994-0.262012556066-0.1102599576440.000890457020172-0.292442888564-0.601443618214-0.534658033268-0.2501052245051.504175380271.072837358510.7501461912860.1965991720750.1608625358121.813386773170.2219618011541.3292949282146.65617544398.6198190361100.144566131
302.345335037630.366476715926-1.928673381340.0523626092126-0.2819574693921.59539777445-0.382557512461-0.164078431019-0.757806124524-0.3486057299530.600881183937-0.30046746220.1404977429531.34367737171-0.09419130776041.384126754270.6434496201110.3318470466712.020454337740.1804354446151.5693009831157.02174329689.800890709472.6992642496
313.099634533281.58826835729-0.8618241661821.089336444630.5997412720173.996028609260.268159483386-0.05740349372030.0911880008489-0.3558907635740.0939988996789-0.0760164236502-0.1467410965931.53158673901-0.3302589482181.17872684520.1639762753280.1949372985011.719697443490.3339976768671.34859933878151.24985448897.070269657187.3631895603
322.914095171520.975206890888-2.097202390140.9413401263780.7233881248315.202328712230.2826158561860.2064279196610.748615290207-0.7830316275490.2863699575630.13078057441-1.092783581651.24756424864-0.6481048860161.59257389443-0.01585686160970.4926768536731.534019678450.5415236013792.03573890703154.418626979106.30394949375.7350191334
337.187016100961.36963299884-4.617604055671.827303223211.349742741966.093929654940.193687508322-0.0697551445852-0.119311000901-0.686319529683-0.468051101143-0.6646871053340.3189691435531.364019416210.3197902886720.9268493157170.2197182802190.2570866555811.382357442040.3970558830271.49064378974146.30792129495.049076681788.3750792395
346.719850587330.90144517384-4.391772862891.248603594670.03383678848984.10484561074-0.2408559622610.06952122072210.145766444318-0.7631832128710.148124183242-0.996150046964-0.05930267393731.80403862280.05849417418141.167173067680.08158270107660.4472304397381.807292625670.244001026391.65744950406158.208600242100.14415386475.6112102287
354.99133428071-4.24205358248-6.057756250653.645962129955.141236986227.36375932337-1.21612748907-0.7667256563-0.678069467251.90379279050.2771603236180.9295046290591.68818012697-0.04794909038551.111748808781.250221562320.05460393913990.3378584631030.991815907-0.02033849054340.688181970615.251088450289.851969668689.4119702461
363.347633312072.269053974470.1222144456745.66713941727-0.02955951581185.663860688710.0611206375396-0.6278671313370.1073855164730.873338111432-0.00863875023154-0.06850013233020.113206511609-0.0923151445006-0.1111163273260.5710867975680.0230478883010.08545655215340.561240199577-0.05447890791720.41470848364420.698963501196.988800988781.068102587
376.273469723150.583681785258-2.584039257044.59767027169-1.719813559712.135443338950.111658628127-1.267335155430.05730500404950.9744820610320.0634447866148-0.100751251983-0.3395548820350.1874058387170.001528855510980.953906054570.04433550737460.01888673912260.903676497682-0.1283491821860.49337186118622.392557199599.005775236287.2128630816
385.956239230180.858006561234-4.129566499381.12372420846-1.984110441863.986318483870.0491224227736-0.4941156433240.1334200385570.6251862017080.2688476560810.38142374514-0.141000605993-0.434349094913-0.2942105965710.723122935170.06114073297460.255384259020.74121591020.01437949897130.61233306124512.90254227394.405154445384.3394452706
394.874345358224.2165360513.847904052747.500688329443.625214703797.42781658949-0.162640381382-0.432419030213-2.338524548240.338839159180.297488432881-0.1255713389750.6356025182440.18479800299-0.137279596320.7503410793660.1256968852180.2669868968620.9121324866620.3131495358251.68876314622-14.88743475280.394099670192.7657168854
409.935278108837.514578144336.049585382485.777002105954.343320058417.96156275847-0.808405375285-0.0960616601991-1.092292612780.1112940372860.3977434827341.163917555670.06484769926240.5028363154870.5654386744220.505462947270.1408479241950.1243293042471.04743512670.1117893192581.30125954921-8.5944555022589.65098352890.4089179776
415.49443552330.9349297334192.171538954272.493673966041.866218448932.673912623020.0621979521671-0.546187167903-2.357155082080.5593751418350.0832193547523-0.05218251299461.42434566398-0.0578240877745-0.1256029775261.034541647050.005171385005740.3283429819241.158867885460.4545757440571.95676222034-15.519517791377.342481498695.1337810327
423.106744279410.645632300072-0.9228110099095.106286040510.587734308822.042467783310.09902159551740.6647158417730.565190291432-0.255602776667-0.4295882169581.24568092864-0.304128616902-1.211063525620.2807160029020.5121945232320.02142316301020.1143471777811.01915241777-0.252475678460.9530778493340.17994319341897.425563552165.0043908795
435.901281525010.586765460776-0.09540071329343.990236085720.1747146785953.57211223012-0.07527412575310.54354797554-0.2589064533730.118018300782-0.05354094792110.5477206475360.158473040466-0.7487251377270.1909817256160.421953027667-0.0001567269607590.1044234946750.771896610014-0.1406365658070.66852063005810.453198467495.099376225163.463713064
449.362408508175.246900654240.5529370974865.40943735331.809586482053.036203595060.22596710375-0.132617826536-0.6143331381760.17324025253-0.8667724680140.9654734950660.60130410176-1.229598894590.470148271360.509142454009-0.07534648203070.165718016021.02038256879-0.2685811301311.061417039433.8577542928489.544542646566.2674056383
454.362067189570.779647499184-1.565720432850.0530869402434-0.2418936089040.4851576372450.1147258778370.109606044761-0.176793258865-0.0556968164849-0.4621006938780.713392202845-0.0754354882782-0.683659869410.1113234999870.476253258247-0.0756667199790.1419481695071.03128199609-0.3097666000461.108493722120.73866072862196.076392453269.8920780887
464.25415001199-1.30444989875-1.16460736951.815249716361.928214616254.89277797506-0.466056660721-0.17594866629-1.612861180210.1902129865030.06040018416780.5184310790540.377942651668-0.02430405865040.4056924998820.54018392125-0.007003827894420.2504526241150.8558056131020.1379286272231.26054384252-21.580351731592.464160928488.7592766463
475.13439161247-0.978267478978-3.109995082524.208349379852.728848861783.3923439831-0.3305210401220.0689454341048-1.197196950330.2477515098150.02181950013580.2747690043630.226483403202-0.2029161117520.4495403652950.528241212250.04630180933350.166432336260.8837568701260.1036676307331.15877653393-22.192167082493.338294436487.4143329981
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 67 )
2X-RAY DIFFRACTION2chain 'A' and (resid 68 through 313 )
3X-RAY DIFFRACTION3chain 'A' and (resid 314 through 454 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 111 )
5X-RAY DIFFRACTION5chain 'B' and (resid 112 through 339 )
6X-RAY DIFFRACTION6chain 'B' and (resid 340 through 431 )
7X-RAY DIFFRACTION7chain 'B' and (resid 432 through 466 )
8X-RAY DIFFRACTION8chain 'C' and (resid 1 through 67 )
9X-RAY DIFFRACTION9chain 'C' and (resid 68 through 291 )
10X-RAY DIFFRACTION10chain 'C' and (resid 292 through 453 )
11X-RAY DIFFRACTION11chain 'D' and (resid 1 through 105 )
12X-RAY DIFFRACTION12chain 'D' and (resid 106 through 339 )
13X-RAY DIFFRACTION13chain 'D' and (resid 340 through 438 )
14X-RAY DIFFRACTION14chain 'D' and (resid 439 through 471 )
15X-RAY DIFFRACTION15chain 'E' and (resid 1 through 16 )
16X-RAY DIFFRACTION16chain 'E' and (resid 17 through 32 )
17X-RAY DIFFRACTION17chain 'E' and (resid 33 through 52 )
18X-RAY DIFFRACTION18chain 'E' and (resid 53 through 67 )
19X-RAY DIFFRACTION19chain 'E' and (resid 68 through 112 )
20X-RAY DIFFRACTION20chain 'E' and (resid 113 through 125 )
21X-RAY DIFFRACTION21chain 'E' and (resid 126 through 165 )
22X-RAY DIFFRACTION22chain 'E' and (resid 166 through 175 )
23X-RAY DIFFRACTION23chain 'E' and (resid 176 through 199 )
24X-RAY DIFFRACTION24chain 'E' and (resid 200 through 219 )
25X-RAY DIFFRACTION25chain 'F' and (resid 1 through 18 )
26X-RAY DIFFRACTION26chain 'F' and (resid 19 through 38 )
27X-RAY DIFFRACTION27chain 'F' and (resid 39 through 75 )
28X-RAY DIFFRACTION28chain 'F' and (resid 76 through 102 )
29X-RAY DIFFRACTION29chain 'F' and (resid 103 through 113 )
30X-RAY DIFFRACTION30chain 'F' and (resid 114 through 129 )
31X-RAY DIFFRACTION31chain 'F' and (resid 130 through 144 )
32X-RAY DIFFRACTION32chain 'F' and (resid 145 through 155 )
33X-RAY DIFFRACTION33chain 'F' and (resid 156 through 174 )
34X-RAY DIFFRACTION34chain 'F' and (resid 175 through 214 )
35X-RAY DIFFRACTION35chain 'H' and (resid 1 through 17 )
36X-RAY DIFFRACTION36chain 'H' and (resid 18 through 60 )
37X-RAY DIFFRACTION37chain 'H' and (resid 61 through 83 )
38X-RAY DIFFRACTION38chain 'H' and (resid 84 through 125 )
39X-RAY DIFFRACTION39chain 'H' and (resid 126 through 168 )
40X-RAY DIFFRACTION40chain 'H' and (resid 169 through 179 )
41X-RAY DIFFRACTION41chain 'H' and (resid 180 through 219 )
42X-RAY DIFFRACTION42chain 'L' and (resid 1 through 18 )
43X-RAY DIFFRACTION43chain 'L' and (resid 19 through 75 )
44X-RAY DIFFRACTION44chain 'L' and (resid 76 through 90 )
45X-RAY DIFFRACTION45chain 'L' and (resid 91 through 113 )
46X-RAY DIFFRACTION46chain 'L' and (resid 114 through 155 )
47X-RAY DIFFRACTION47chain 'L' and (resid 156 through 214 )

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