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- PDB-7ue0: Integrin alpha IIB beta3 complex with fradafiban -

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Basic information

Entry
Database: PDB / ID: 7ue0
TitleIntegrin alpha IIB beta3 complex with fradafiban
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 / integrin alphaIIb-beta3 complex / regulation of postsynaptic neurotransmitter receptor diffusion trapping / maintenance of postsynaptic specialization structure / alphav-beta3 integrin-vitronectin complex / regulation of extracellular matrix organization ...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 / integrin alphaIIb-beta3 complex / regulation of postsynaptic neurotransmitter receptor diffusion trapping / maintenance of postsynaptic specialization structure / alphav-beta3 integrin-vitronectin complex / regulation of extracellular matrix organization / positive regulation of glomerular mesangial cell proliferation / platelet alpha granule membrane / integrin alphav-beta3 complex / negative regulation of lipoprotein metabolic process / alphav-beta3 integrin-PKCalpha complex / fibrinogen binding / blood coagulation, fibrin clot formation / alphav-beta3 integrin-HMGB1 complex / vascular endothelial growth factor receptor 2 binding / negative regulation of lipid transport / positive regulation of vascular endothelial growth factor signaling pathway / regulation of release of sequestered calcium ion into cytosol / Elastic fibre formation / mesodermal cell differentiation / glycinergic synapse / cell-substrate junction assembly / alphav-beta3 integrin-IGF-1-IGF1R complex / platelet-derived growth factor receptor binding / positive regulation of bone resorption / filopodium membrane / extracellular matrix binding / negative regulation of low-density lipoprotein particle clearance / angiogenesis involved in wound healing / positive regulation of vascular endothelial growth factor receptor signaling pathway / apolipoprotein A-I-mediated signaling pathway / positive regulation of cell adhesion mediated by integrin / regulation of bone resorption / positive regulation of leukocyte migration / apoptotic cell clearance / wound healing, spreading of epidermal cells / positive regulation of fibroblast migration / integrin complex / heterotypic cell-cell adhesion / positive regulation of smooth muscle cell migration / smooth muscle cell migration / Molecules associated with elastic fibres / negative chemotaxis / positive regulation of cell-matrix adhesion / Mechanical load activates signaling by PIEZO1 and integrins in osteocytes / Syndecan interactions / cell adhesion mediated by integrin / p130Cas linkage to MAPK signaling for integrins / positive regulation of osteoblast proliferation / cellular response to insulin-like growth factor stimulus / protein disulfide isomerase activity / regulation of postsynaptic neurotransmitter receptor internalization / microvillus membrane / cell-substrate adhesion / platelet-derived growth factor receptor signaling pathway / PECAM1 interactions / GRB2:SOS provides linkage to MAPK signaling for Integrins / TGF-beta receptor signaling activates SMADs / fibronectin binding / lamellipodium membrane / negative regulation of macrophage derived foam cell differentiation / negative regulation of lipid storage / ECM proteoglycans / Integrin cell surface interactions / positive regulation of T cell migration / negative regulation of endothelial cell apoptotic process / coreceptor activity / cell adhesion molecule binding / cellular response to platelet-derived growth factor stimulus / positive regulation of endothelial cell proliferation / Integrin signaling / positive regulation of substrate adhesion-dependent cell spreading / embryo implantation / positive regulation of smooth muscle cell proliferation / positive regulation of endothelial cell migration / substrate adhesion-dependent cell spreading / protein kinase C binding / Turbulent (oscillatory, disturbed) flow shear stress activates signaling by PIEZO1 and integrins in endothelial cells / cell-matrix adhesion / Signal transduction by L1 / response to activity / integrin-mediated signaling pathway / regulation of actin cytoskeleton organization / wound healing / cellular response to mechanical stimulus / Signaling by high-kinase activity BRAF mutants / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / cell-cell adhesion / MAP2K and MAPK activation / platelet activation / platelet aggregation / VEGFA-VEGFR2 Pathway / ruffle membrane / integrin binding / cellular response to xenobiotic stimulus / positive regulation of fibroblast proliferation
Similarity search - Function
Integrin beta, epidermal growth factor-like domain 1 / Integrin beta epidermal growth factor like domain 1 / Integrin beta tail domain / Integrin beta subunit, cytoplasmic domain / Integrin beta cytoplasmic domain / Integrin_b_cyt / : / Integrin alpha Ig-like domain 3 / Integrin EGF domain / Integrin beta subunit, tail ...Integrin beta, epidermal growth factor-like domain 1 / Integrin beta epidermal growth factor like domain 1 / Integrin beta tail domain / Integrin beta subunit, cytoplasmic domain / Integrin beta cytoplasmic domain / Integrin_b_cyt / : / Integrin alpha Ig-like domain 3 / Integrin EGF domain / Integrin beta subunit, tail / Integrin beta tail domain superfamily / Integrin_B_tail / EGF-like domain, extracellular / EGF-like domain / Integrin alpha cytoplasmic region / Integrins beta chain EGF (I-EGF) domain profile. / Integrin beta subunit, VWA domain / Integrin beta subunit / Integrin beta N-terminal / Integrin beta chain VWA domain / Integrin plexin domain / Integrins beta chain EGF (I-EGF) domain signature. / Integrin beta subunits (N-terminal portion of extracellular region) / von Willebrand factor, type A domain / Integrin alpha-2 / Integrin alpha Ig-like domain 1 / Integrin alpha chain, C-terminal cytoplasmic region, conserved site / Integrins alpha chain signature. / Integrin alpha chain / Integrin alpha beta-propellor / : / Integrin alpha Ig-like domain 2 / 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 1. / EGF-like domain signature 2. / Immunoglobulins / Immunoglobulin-like / Sandwich / Rossmann fold / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Fradafiban / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.74196193977 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 20, 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
Revision 1.3Oct 2, 2024Group: Structure summary / Category: struct / Item: _struct.title
Revision 1.4Nov 20, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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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)302,43141
Polymers297,4068
Non-polymers5,02533
Water5,134285
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)151,40321
Polymers148,7034
Non-polymers2,70017
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)151,02820
Polymers148,7034
Non-polymers2,32516
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)258.282, 145.023, 104.986
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
#12: 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 , 7 types, 312 molecules

#8: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO4
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#10: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Ca
#11: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Mg
#13: Chemical ChemComp-MWX / Fradafiban / [(3S,5S)-5-{[(4'-carbamimidoyl[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetic acid


Mass: 367.398 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C20H21N3O4 / Feature type: SUBJECT OF INVESTIGATION
#14: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#15: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 285 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
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: 3.31 Å3/Da / Density % sol: 62.79 %
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

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Feb 23, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.65→50 Å / Num. obs: 114346 / % possible obs: 99.4 % / Redundancy: 3.4 % / Biso Wilson estimate: 75.3661647178 Å2 / CC1/2: 0.99 / Net I/σ(I): 5.88
Reflection shellResolution: 2.65→2.72 Å / Num. unique obs: 8404 / CC1/2: 0.125

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
XDSdata reduction
XSCALEdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3t3p

3t3p


Resolution: 2.74196193977→42.8207985844 Å / SU ML: 0.416742498305 / Cross valid method: FREE R-VALUE / σ(F): 1.33442233697 / Phase error: 28.2694309669
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.252991046836 1994 1.97224612524 %
Rwork0.225170134893 99109 -
obs0.225716024498 101103 97.21722742 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 93.4762453242 Å2
Refinement stepCycle: LAST / Resolution: 2.74196193977→42.8207985844 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 303 285 21303
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0053565024498821710
X-RAY DIFFRACTIONf_angle_d0.53009812856629475
X-RAY DIFFRACTIONf_chiral_restr0.04192037948883280
X-RAY DIFFRACTIONf_plane_restr0.003623922033053818
X-RAY DIFFRACTIONf_dihedral_angle_d11.752371122312919
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.742-2.81050.3847628315331320.3652999011876552X-RAY DIFFRACTION90.9016727866
2.8105-2.88650.3612203887661360.3595241116736792X-RAY DIFFRACTION94.5802047782
2.8865-2.97140.3604230450321390.3470155103086895X-RAY DIFFRACTION95.7527906344
2.9714-3.06730.3258076301171400.3323681812396941X-RAY DIFFRACTION96.2353900516
3.0673-3.17690.3264360219311400.3207627328336987X-RAY DIFFRACTION96.8473977443
3.1769-3.3040.3428464986131420.2927267163727040X-RAY DIFFRACTION97.6080456646
3.304-3.45440.2858254123111430.2691506833277105X-RAY DIFFRACTION98.2380048794
3.4544-3.63640.2729014810751440.2473476338357133X-RAY DIFFRACTION98.5108975227
3.6364-3.86410.2636321077271450.2414106036337200X-RAY DIFFRACTION99.0960604425
3.8641-4.16220.2373237367311450.2117179740987249X-RAY DIFFRACTION99.5154777927
4.1622-4.58060.236554866191450.1895884784327210X-RAY DIFFRACTION98.9772574351
4.5806-5.24240.2223737243431470.1825890310827289X-RAY DIFFRACTION99.2790387183
5.2424-6.6010.2516330042411470.2019886689197314X-RAY DIFFRACTION98.7819409506
6.601-42.82079858440.1906036218461490.1790118389217402X-RAY DIFFRACTION96.5971600358
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)
12.82063640015-0.545804313559-1.863321671111.896597128121.374036665852.973506429880.103178682720.219867962880.175534669029-0.280541708081-0.0825027654640.311552493561-0.0837505789974-0.352822172037-0.03531823223790.4753698634430.009755878661350.006432944236690.3717128568360.05220665780150.48874785443742.447811401693.965083067842.7322536212
22.58374909281-0.929750967575-0.3111783782761.849976390530.2792736617381.449364858140.0902200268334-0.171882613875-0.1293993162360.365358132007-0.1268388725620.2213048103890.211424515613-0.1623874286370.03017845899580.564127068376-0.0437944178910.1213871854130.3568111249220.02221710360150.4847814928945.686427286892.413570897263.266222704
31.83449939490.4483937957580.7291238033882.03432035120.7327095460543.35412037190.0238744719710.0101856601338-0.2112033065680.07548786454690.0499916444691-0.09132400614680.2721762074920.132087672664-0.06365164298360.4666002477280.08691727748140.05510154734380.3073083189610.03684541811410.43479375843664.453069471484.190748713847.9490407122
42.170508002160.473774064243-0.7920873363860.2911211176830.6633640347272.9398509121-0.169252406706-0.1103227349860.1925079310170.2110933049430.643403836536-0.6677419404220.3476590569091.43021262467-0.3542302786710.6420614409090.140136749521-0.07322615766611.34780717486-0.201758453771.08144701858113.49198696101.5128363343.6729314583
52.402222975780.6783931700420.1735719312683.466079947410.5521144334021.518742101680.00436997557013-0.01694012562380.2829869908730.05834045802260.0354057719858-0.00187526648581-0.237366945315-0.0290835935134-0.034858029060.5744721285090.03396309549340.0487667689060.3132105422930.0271837883340.4248752480565.7466875996119.55034923462.1368160993
61.577690515130.131163529056-0.2016215985790.76218948950.5016259742731.714504074840.0345985603347-0.0859757899189-0.1647236942660.3582080242710.163164034135-0.4001816124820.352222638020.561579033138-0.1864789751690.6851852424290.0672992846476-0.1012086648430.616765360493-0.03744915848120.74857364752286.705489482108.68650860266.7300420584
70.401592468625-0.447354509125-0.7857627194991.481047256020.3258020921981.2787202501-0.02839905430310.1323897820840.0470589690993-0.445952519134-0.0694345218384-0.3115948443460.08114274026120.7427186131870.03286522014090.8738164648760.1821685100930.004222139348841.52455668522-0.07121789214341.11491013981107.47316455397.682009309334.4923039186
83.18038715410.0240794020603-2.03165022022.132513039380.7484985215692.5675868443-0.187100617621-0.434014482064-0.05744398042090.1362263447910.176512465928-0.286309308990.06710353367210.6320926181710.05448288781940.54792409368-0.0272429654110.02142632123740.7480806906620.001168479759550.60650716696987.779426208395.3320901703132.234260987
92.345615889680.02314951843450.7661424637941.54233447752-0.6747928875121.6393750719-0.1279175972160.4848236137920.115906088363-0.296788484224-0.115432614122-0.2051777953740.132759517720.5858767027290.2369071200580.559456122145-0.0352821356040.170970162990.8488403320860.01751247563750.61334261062795.038277936794.3899271431108.166643835
103.061502028410.0420755131392-0.2199709273922.82012822464-0.02120958984263.88265901984-0.1995109212710.241691243651-0.385170276046-0.188942942980.0427786764345-0.2565172087760.700116434460.1582590404290.146299201850.785026578078-0.0265961317060.1579891230840.50110749427-0.07412062572270.59009307851175.919517027376.4410201174115.281774146
112.01746472876-0.1198349271240.5982543694981.865041172270.6243135118462.01764728506-0.179060520567-0.23874688244-0.1511913061430.03628092598020.113587527889-0.1347085427290.347744649570.103134590840.01417388198030.6750761804450.03899110590690.09550231639290.6499458734340.06438026470920.55499688987476.084365389984.336529857133.383037191
120.4130584725640.469037829821-0.3175930290650.734825512286-0.3602883392250.872587332396-0.7300762967220.387101795927-0.64075935526-0.186428973428-0.101233431128-0.03919013802530.995119316779-0.4360217658340.6329655658141.45445312265-0.481243439910.2505834608071.41341196194-0.08543301592131.3547309440817.797775022669.339267049142.505386889
131.631421500480.501712568627-0.6456853480371.72954002571-0.7587946447142.219153164020.1440383904310.5209157155080.3572933973260.009611040791050.265973076260.5682874838240.0103702315959-1.02275015931-0.3840860856960.64102879369-0.146186549742-0.1153081609181.140636094190.0867262365470.60471589704335.019716284895.1381406654109.542562773
143.64106500547-0.2812716106890.2747025878821.64697001497-0.1122428844263.06448288756-0.1201354214380.4159905559170.48344210167-0.2074124128040.1418280547380.0814160590886-0.196953941517-0.323535074415-0.02035297420810.633714458838-0.08457561997210.0004888981253550.6369112884080.122361932450.49325216953163.5863408591102.524699825102.428094671
150.7954248332960.178135487407-0.8988350203450.343423582334-0.06952509667831.22999261731-0.07748719732010.295833370077-0.3771476246350.0470112944545-0.03558793034450.0914334568624-0.0150689371693-0.1780862257020.0998681495920.855790807685-0.203136574158-0.03870855092521.29197090480.09982340417970.88059951050742.961028817491.1632808377106.167919724
160.783263443814-0.2365154795-0.3494933869381.2309396327-0.4320733573591.05805794869-0.6225335769340.863474916781-0.0403892033886-0.7300204842050.263858798777-0.07379501064511.34917983323-0.9561143025720.3115462201071.43048686393-0.4397697707490.04439955307781.34931072781-0.05574061592880.85920288139632.83349378481.5385525476108.61357152
171.554149708-0.536988728952-1.057943904331.92425462825-0.09220673324652.66686826962-0.2197934055790.0771278760015-0.4234902545520.708392219609-0.641059365563-0.434423588666-0.4834948240230.3608382117970.6703176113710.87996434417-0.167638253053-0.06008209973131.038921976950.05049854932050.85308076342433.44347562288.9952358308125.438998284
182.791379870720.695008945377-0.6288790945151.8894069950.8965429428392.01581099832-0.8610317110040.613350509688-0.1786997857420.04612938438410.2779294411590.3146060459620.472113801406-0.8933197508850.4747303808221.22174128728-0.1871520907420.1595040351751.30786905695-0.164498671851.3596893410321.80889165178.8752321842155.216074514
193.30157062252-0.456729879151.099446144294.0809849055-0.7113711288762.376427017650.6946596313070.0531355458821-1.00750314072-0.8519917183540.0860315349498-0.7308692798581.056162091650.142738076949-0.6061832012521.66612128319-0.001287472003480.1638868943571.13005544834-0.08265636314541.21769260317119.56678453381.517263625787.797995144
202.695371525770.108163102782-0.09690000931252.18379368660.2343613971782.020725263080.8496203559030.8273104098840.0510750415225-0.299297751826-0.7990910264830.136264442533-0.525638020310.4287056319110.1177847311921.656436814960.05734612973470.2692267431891.40023868677-0.1006661708281.08821823038116.71064685884.583928017979.0755912561
211.66014290801-0.9523252758930.7005832220071.348361480050.71816988021.991697841290.5159972150490.1369073030510.220789762181-0.560817611678-0.328547718169-0.2781371142590.826107034179-0.276346482065-0.181853946431.03921553033-0.1762469874230.2504553437971.224641928540.03532326892760.90657941802112.12798499994.005487204287.9061125963
221.94524129075-0.4008003073581.08981341971.26057346340.4643205627110.9852275136140.5699938451530.50478454638-0.546242421798-0.741281598444-0.554072002191-0.118362070070.4984494812530.225688054677-0.07565272414621.50569910451-0.07088892341880.1390265003911.37361096904-0.07318155381210.753778678986109.15561099287.128185916881.8753992686
231.477962508740.2957056009990.6973772853951.25882202608-0.9352418097761.913798130040.4586966151680.6340530701470.552663679683-0.2128812557890.09256517449020.03911267235570.984427200160.00348492982057-0.3719929621431.157279723170.1283671597510.2245728272571.184501714190.03650239001940.830477407811121.76037563489.756361843184.9979264814
243.791101388782.382762870710.6377554783594.540019911211.364587169193.657153321610.1405514198431.74949097815-0.5862909969390.541349379950.892899920437-1.293934122390.253109482492-0.095447421481-0.6508241057522.146910729231.060162556080.2450709975053.217999091650.119938923951.6524611643157.76193976286.846458890878.9561637369
251.294248171720.188056293476-0.2366388479872.104434036740.6209653842570.5294939475930.8869852790950.851109344363-0.23812889313-0.652448943708-0.778051915497-0.8130064725630.9247431271170.503120321970.02079065297711.662999437850.589127935980.07758192568122.049876953910.1401208404611.34712449877145.76595425581.857036454883.1157957811
260.1928157402380.00749277330429-0.3908607385791.21430743821-0.2086979244530.776446022816-0.501973793866-1.04564753178-0.0760413447119-0.2441239156140.64413097457-0.4139896950510.1129875014150.4755951579850.1355510429471.905735085210.7973836709640.03501071863392.606196555510.05625893796961.48551232736153.57152631984.383830509281.3631958007
270.25623118293-0.0569960265435-0.04121465045120.273800050436-0.1741409926650.11516627784-0.110136206867-0.5863401917710.509685679647-0.232541345639-0.3402438035890.115731206299-0.218610236615-0.5263025616630.5666891321591.902198637560.511353141082-0.01704216145692.17789188186-0.3038260695251.48648615794150.89898801876.916620724875.8300392313
281.52851570481-0.2076135469531.155558740631.206253652530.1377588847821.23149861155-0.1327178107620.113256902310.446613963319-0.0635518978367-0.0601231013322-0.702915760589-0.008133029478040.4558457408560.1616625058670.78760670503-0.09583763816050.198061019431.324981166870.008451096118491.21150534402124.342657576100.304042827102.130857613
290.4238507884740.319871958101-0.3529267359610.17989363728-0.223638976850.234448834280.5368474684881.24860308635-0.344417353017-1.04969670455-0.863412605452-0.2006659706760.3314792828171.636518549680.2435433043311.26143855190.8192339864330.4481941146472.965739636120.03398368093061.33013911677152.46580449393.710640398184.1019614981
300.7586171310470.1953148073940.4235239548190.605868069014-0.5515113059131.013108890.1774563377631.42660836053-0.298898834614-0.426801116074-0.2646182902530.244042067542-0.8692777731841.45148269654-0.01577750418171.547286058680.198661239190.3029747307832.387360700620.3846256414041.58040929432151.13927962297.26135652287.0871206298
310.2164904230010.047287096745-0.3762442885910.0322441340508-0.1287700011950.710572547813-0.106702637462-0.2306401280510.162141424048-1.028263188250.398612618913-0.4702367595620.183253016978-0.194668534674-0.09837017426592.02054370733-0.01699682868990.7857700554781.76554450510.6460044137012.30443592485154.205641767106.45825592775.4436687087
321.14947474323-0.3517019286820.5332630978930.4454586697490.2826598313340.9709671489890.6476966661710.5618552862380.084572247357-0.3689633428370.0448753823134-0.105619919941-0.3267029096910.489045577464-0.6554540834171.190633521720.02008947693690.2785205736711.879315182240.3939727825071.77397003831146.07690995395.205261840888.112712687
330.1659646239610.2293833342240.07937231977390.4978860255290.1916122997790.270380924527-0.277126374562-0.9152679572050.530623058872-1.041462924360.212536040303-0.328917200921-0.6623696255960.2936045739590.07527535173711.66871992383-0.04388320920920.8909111971162.537465703630.4329022111281.88602904369155.45758243999.541254440970.9349348673
341.69533896342-0.1220906642510.003920925715281.48565946637-0.4165941015590.6857022738770.262131788068-0.656241827813-0.39801286369-0.49621597002-0.919471818057-0.8471570900990.3829898360171.247738923860.6934523271931.37821114221-0.1185554313380.2814372058932.348881364840.07057408624591.67844092023161.532092943101.34617546681.2172893467
351.37738141960.42971550171-0.1413668118971.70809557882-0.3560331969822.26569361146-0.453028590777-0.4624766875730.0223290488920.5429790942890.3724860329860.1741919221630.303576007271-0.2305583957070.04436326105340.8766737871790.08975558668240.1247034706771.01844681168-0.06183985345160.88745528234317.658403530192.751244672684.4587805943
361.942294406110.441836200937-0.3680443733751.6631372482-1.111828061240.7768673507220.0491973784546-0.495764962381-0.2730220863270.590022192070.1081955993540.0422346238152-0.05957894972610.138308564582-0.1832560449350.8615678075860.04251186237770.1340464749610.8839494721-0.1213931023520.84336583239917.60716683397.639770085684.2759396482
370.990971813972-0.1883630954360.6252266750230.8524608046270.3348393850361.450191158710.01154138625620.08711494406040.1470801265310.491621793308-0.3867288049460.8312720035220.557838586122-0.07705631725490.4375746400210.767292451538-0.07868087344050.09462427673151.096258941310.2342112320781.98087505849-24.062893362882.229327127294.2216630306
383.00416905684-0.519626520343-0.9819364967223.9168557878-0.01024085903013.36856772628-0.863746574316-0.674808203727-0.6027033799590.254423635856-0.1853293192680.3193099588870.8703006974780.6971265167391.089767366810.9056352036040.1049815077340.2285327387231.053927656310.3341961298071.66458773789-15.917754517983.699669901393.2707752963
392.03216369724-0.636713633436-0.8427915708081.80515031743-0.8669161220723.10192650087-0.531946924782-0.717694391788-1.982577423940.07010736920970.173420836534-0.4777992073411.091637584710.2631048543820.3348692435870.9324499986760.08637612483770.2597924254291.04915365750.3534864384111.87252315814-12.561973902479.598033428393.591181565
403.481627401950.917832864888-0.1962864831361.523427421970.08934440556172.039059373910.03019547806470.556747622611-0.105114913444-0.210364369349-0.1359834654960.512722358489-0.0943593164927-0.8545788889030.1065639229420.5710753104230.02454791573530.03950194090140.926052115943-0.2010851881670.9177744517947.853891381695.918795753563.8221619753
411.204561423960.542333253011-0.3116071648151.42926228335-0.02864998541431.35205358143-0.266916961270.386803203419-0.307603745366-0.1989092095880.3092993002140.8689994698770.455578515127-0.662234041296-0.0189405045470.705768708977-0.02950454582810.1111354764561.21454696961-0.207344569611.188723441113.7647411323289.805089753766.282819663
420.964817060055-0.012084419305-0.749506886901-0.005572138427570.1009212875680.483274181110.0902935996720.3655415491060.1089308391860.0790548306158-0.2795510788140.914305590751-0.0692776526181-0.7450465328810.0675453000770.441902669854-0.07653716265020.109657516091.07323872391-0.1869545014411.081710492790.58103192164796.339165285169.9687358425
432.86242757666-0.2205485683711.551424664962.55431826360.1973818993522.46844154991-0.360721487439-0.27464358272-1.452433306820.1615568088790.02029933803850.411075332963-0.183319857179-0.07434019152450.363614118270.5543132320250.01388271060970.2557481444670.9139014303630.133815904291.39692393402-20.356137570893.378360125788.7155608832
442.080143834250.0329979698062-0.1843550528092.445272977870.7411543917722.385918027950.230736022628-0.252095088737-0.8326273886960.611769898373-0.1425809422690.6463740763390.312180208997-1.1753390285-0.1141060544610.796056269206-0.1254965075110.1356830544831.282051598040.02089629520211.31047597834-29.964901759992.800251985584.7958023075
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 87 )
2X-RAY DIFFRACTION2chain 'A' and (resid 88 through 304 )
3X-RAY DIFFRACTION3chain 'A' and (resid 305 through 454 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 111 )
5X-RAY DIFFRACTION5chain 'B' and (resid 112 through 311 )
6X-RAY DIFFRACTION6chain 'B' and (resid 312 through 393 )
7X-RAY DIFFRACTION7chain 'B' and (resid 394 through 466 )
8X-RAY DIFFRACTION8chain 'C' and (resid 1 through 67 )
9X-RAY DIFFRACTION9chain 'C' and (resid 68 through 225 )
10X-RAY DIFFRACTION10chain 'C' and (resid 226 through 373 )
11X-RAY DIFFRACTION11chain 'C' and (resid 374 through 453 )
12X-RAY DIFFRACTION12chain 'D' and (resid 1 through 40 )
13X-RAY DIFFRACTION13chain 'D' and (resid 41 through 156 )
14X-RAY DIFFRACTION14chain 'D' and (resid 157 through 339 )
15X-RAY DIFFRACTION15chain 'D' and (resid 340 through 365 )
16X-RAY DIFFRACTION16chain 'D' and (resid 366 through 403 )
17X-RAY DIFFRACTION17chain 'D' and (resid 404 through 432 )
18X-RAY DIFFRACTION18chain 'D' and (resid 433 through 471 )
19X-RAY DIFFRACTION19chain 'E' and (resid 1 through 12 )
20X-RAY DIFFRACTION20chain 'E' and (resid 13 through 25 )
21X-RAY DIFFRACTION21chain 'E' and (resid 26 through 64 )
22X-RAY DIFFRACTION22chain 'E' and (resid 65 through 83 )
23X-RAY DIFFRACTION23chain 'E' and (resid 84 through 127 )
24X-RAY DIFFRACTION24chain 'E' and (resid 128 through 149 )
25X-RAY DIFFRACTION25chain 'E' and (resid 150 through 175 )
26X-RAY DIFFRACTION26chain 'E' and (resid 176 through 199 )
27X-RAY DIFFRACTION27chain 'E' and (resid 200 through 219 )
28X-RAY DIFFRACTION28chain 'F' and (resid 1 through 102 )
29X-RAY DIFFRACTION29chain 'F' and (resid 103 through 129 )
30X-RAY DIFFRACTION30chain 'F' and (resid 130 through 144 )
31X-RAY DIFFRACTION31chain 'F' and (resid 145 through 155 )
32X-RAY DIFFRACTION32chain 'F' and (resid 156 through 174 )
33X-RAY DIFFRACTION33chain 'F' and (resid 175 through 197 )
34X-RAY DIFFRACTION34chain 'F' and (resid 198 through 214 )
35X-RAY DIFFRACTION35chain 'H' and (resid 1 through 43 )
36X-RAY DIFFRACTION36chain 'H' and (resid 44 through 125 )
37X-RAY DIFFRACTION37chain 'H' and (resid 126 through 140 )
38X-RAY DIFFRACTION38chain 'H' and (resid 141 through 151 )
39X-RAY DIFFRACTION39chain 'H' and (resid 152 through 219 )
40X-RAY DIFFRACTION40chain 'L' and (resid 1 through 75 )
41X-RAY DIFFRACTION41chain 'L' and (resid 76 through 90 )
42X-RAY DIFFRACTION42chain 'L' and (resid 91 through 113 )
43X-RAY DIFFRACTION43chain 'L' and (resid 114 through 197 )
44X-RAY DIFFRACTION44chain 'L' and (resid 198 through 214 )

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