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- PDB-7ubr: Integrin alaphIIBbeta3 complex with GR144053 -

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Basic information

Entry
Database: PDB / ID: 7ubr
TitleIntegrin alaphIIBbeta3 complex with GR144053
Components
  • 10E5 Fab heavy chain
  • 10E5 Fab light chain
  • Integrin alpha-IIb
  • Isoform Beta-3C of Integrin beta-3
KeywordsBLOOD CLOTTING/INHIBITOR / Complex / Inhibitor / BLOOD CLOTTING / BLOOD CLOTTING-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 / maintenance of postsynaptic specialization structure / regulation of extracellular matrix organization / platelet alpha granule membrane ...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 / maintenance of postsynaptic specialization structure / 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 / glycinergic synapse / alphav-beta3 integrin-HMGB1 complex / vascular endothelial growth factor receptor 2 binding / blood coagulation, fibrin clot formation / negative regulation of lipid transport / negative regulation of low-density lipoprotein receptor activity / Elastic fibre formation / regulation of release of sequestered calcium ion into cytosol / cell-substrate junction assembly / mesodermal cell differentiation / angiogenesis involved in wound healing / alphav-beta3 integrin-IGF-1-IGF1R complex / platelet-derived growth factor receptor binding / filopodium membrane / extracellular matrix binding / positive regulation of fibroblast migration / positive regulation of vascular endothelial growth factor receptor signaling pathway / regulation of postsynaptic neurotransmitter receptor internalization / apolipoprotein A-I-mediated signaling pathway / regulation of bone resorption / wound healing, spreading of epidermal cells / apoptotic cell clearance / heterotypic cell-cell adhesion / positive regulation of cell adhesion mediated by integrin / integrin complex / Molecules associated with elastic fibres / cellular response to insulin-like growth factor stimulus / positive regulation of leukocyte migration / cell adhesion mediated by integrin / positive regulation of cell-matrix adhesion / smooth muscle cell migration / microvillus membrane / Syndecan interactions / negative chemotaxis / p130Cas linkage to MAPK signaling for integrins / cellular response to platelet-derived growth factor stimulus / cell-substrate adhesion / protein disulfide isomerase activity / positive regulation of smooth muscle cell migration / activation of protein kinase activity / 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 / negative regulation of lipid storage / platelet-derived growth factor receptor signaling pathway / fibronectin binding / ECM proteoglycans / positive regulation of bone resorption / positive regulation of T cell migration / Integrin cell surface interactions / coreceptor activity / negative regulation of endothelial cell apoptotic process / positive regulation of substrate adhesion-dependent cell spreading / embryo implantation / positive regulation of endothelial cell proliferation / cell adhesion molecule binding / Integrin signaling / substrate adhesion-dependent cell spreading / cell-matrix adhesion / positive regulation of endothelial cell migration / protein kinase C binding / response to activity / Signal transduction by L1 / integrin-mediated signaling pathway / regulation of actin cytoskeleton organization / positive regulation of smooth muscle cell proliferation / Signaling by high-kinase activity BRAF mutants / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / MAP2K and MAPK activation / wound healing / cell-cell adhesion / platelet aggregation / platelet activation / ruffle membrane / VEGFA-VEGFR2 Pathway / 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 domain superfamily / Integrin alpha, N-terminal / 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-MJX / : / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.04992751372 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 15, 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
B: Isoform Beta-3C of Integrin beta-3
C: Integrin alpha-IIb
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)302,34744
Polymers296,8318
Non-polymers5,51636
Water21,3121183
1
A: Integrin alpha-IIb
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)151,31522
Polymers148,4164
Non-polymers2,89918
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Integrin alpha-IIb
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)151,03222
Polymers148,4164
Non-polymers2,61618
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)257.890, 144.400, 104.800
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 / GPalpha IIb / GPIIb / Platelet membrane glycoprotein IIb


Mass: 49228.625 Da / Num. of mol.: 2
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.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)
#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.) Homo sapiens (human) / Production host: Cricetulus griseus (Chinese hamster)

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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 / N-Acetylglucosamine


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, 1213 molecules

#8: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 12 / 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-MJX / {4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl}acetic acid


Mass: 345.439 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C18H27N5O2 / Feature type: SUBJECT OF INVESTIGATION
#13: Chemical ChemComp-CL / CHLORIDE ION / Chloride


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


Mass: 18.015 Da / Num. of mol.: 1183 / 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: 3.29 Å3/Da / Density % sol: 62.58 %
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-D / Wavelength: 1.0332 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Mar 31, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 2.04992751372→50 Å / Num. obs: 455646 / % possible obs: 96 % / Redundancy: 1.8 % / Biso Wilson estimate: 44.3031583052 Å2 / CC1/2: 0.993 / Net I/σ(I): 4.72
Reflection shellResolution: 2.05→2.1 Å / Num. unique obs: 30954 / CC1/2: 0.118 / % possible all: 88.1

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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: 2.04992751372→49.2571159242 Å / SU ML: 0.384661910276 / Cross valid method: FREE R-VALUE / σ(F): 0.976736691905 / Phase error: 28.5135494656
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.222582691592 3753 0.823895380873 %
Rwork0.208657345407 451766 -
obs0.20877448628 455519 96.0210373212 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 72.9408110841 Å2
Refinement stepCycle: LAST / Resolution: 2.04992751372→49.2571159242 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 321 1183 22219
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0069799592081121733
X-RAY DIFFRACTIONf_angle_d1.1043358838929494
X-RAY DIFFRACTIONf_chiral_restr0.03977320616293268
X-RAY DIFFRACTIONf_plane_restr0.002571791519693815
X-RAY DIFFRACTIONf_dihedral_angle_d14.96124348987978
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.04992751372-2.07590.5428309333681230.42360639556614864X-RAY DIFFRACTION85.1969757262
2.0759-2.10320.4890416119851370.41072084362615807X-RAY DIFFRACTION90.9578412916
2.1032-2.1320.3825131954591330.39071515694416374X-RAY DIFFRACTION94.0034168565
2.132-2.16250.3736454717081410.37363013789417141X-RAY DIFFRACTION98.6528142482
2.1625-2.19470.3814443295991440.35532267642917181X-RAY DIFFRACTION98.2922954726
2.1947-2.2290.3223668303711440.35561159332117164X-RAY DIFFRACTION98.1290395736
2.229-2.26560.30476008841400.34260459480116919X-RAY DIFFRACTION97.6641667144
2.2656-2.30460.3395058024481400.33348350016416916X-RAY DIFFRACTION97.1907231181
2.3046-2.34660.3686935930111420.32320434391716869X-RAY DIFFRACTION96.5163120567
2.3466-2.39170.3224834810391360.3155694608116333X-RAY DIFFRACTION94.0011415525
2.3917-2.44050.3068547681231380.30485499723616721X-RAY DIFFRACTION95.5779806111
2.4405-2.49360.2778357020071330.28968049184616507X-RAY DIFFRACTION94.7554239508
2.4936-2.55160.2961818666541410.28388341548317295X-RAY DIFFRACTION99.0456714383
2.5516-2.61540.3102819881721430.27072554171817212X-RAY DIFFRACTION98.7819454721
2.6154-2.68610.2563621150941370.25737989032817041X-RAY DIFFRACTION97.7689243028
2.6861-2.76510.226391321721410.24724269373216961X-RAY DIFFRACTION97.3973460903
2.7651-2.85440.3045822484171450.23812508381316689X-RAY DIFFRACTION96.3760233583
2.8544-2.95640.222291807381370.23301495438616482X-RAY DIFFRACTION94.1319739451
2.9564-3.07470.2814813210121360.22516707933416642X-RAY DIFFRACTION95.1079870756
3.0747-3.21460.2647625080481440.21135833600517110X-RAY DIFFRACTION98.7635947338
3.2146-3.38410.2032990684191410.19277994998317139X-RAY DIFFRACTION98.14278412
3.3841-3.5960.2043560495431380.18010771449116799X-RAY DIFFRACTION96.4466716018
3.596-3.87360.19376759321370.16842539711316513X-RAY DIFFRACTION94.5378151261
3.8736-4.26320.1686384085751380.15418396443316668X-RAY DIFFRACTION95.9410858024
4.2632-4.87960.160797643361440.13886852970117064X-RAY DIFFRACTION97.9954441913
4.8796-6.14590.1633918632181330.15868793517616487X-RAY DIFFRACTION94.2230285164
6.1459-49.25711592420.1444734648021470.16152309330516868X-RAY DIFFRACTION97.0345024237
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)
15.88619014908-1.96023733699-1.855328730473.930595463471.593162389954.240523713650.08712293341650.2218603561430.125341821915-0.294526815979-0.09059592662420.146950862398-0.0112561051606-0.3817026054320.03978373012270.309035516831-0.001761134326520.004678326668540.2783102114410.07470280166190.23259650859146.811003082390.116699575538.6347460221
21.30351439966-0.0104717825429-0.0755776176231.173272060560.2609961328311.075161124460.0440331646134-0.0852419792644-0.02815517592120.249067914051-0.1105806555960.1629081966010.184195577762-0.1874146181430.07511724398070.404632414318-0.03504382712120.09792128757420.2676012466890.01789530840740.32223678971144.203315422793.119696516761.7594499543
31.288921041340.4610889990790.2393620607812.338848667860.5692902898952.13781505095-0.00361485202188-0.0317286373014-0.1613563993670.1216878856920.0520565476957-0.1720386664840.3221976199830.134327810661-0.01390216922460.3433397831150.07303530125260.05615052834580.2250683412830.02961462504680.29712058586164.303213463783.623028758747.7061413344
43.84905643666-3.25949454396-3.329179000764.776846269092.018613222323.2753990694-0.5727693832560.923942607099-0.9927924913880.215646718240.4190946217-1.028583317241.04083952141.942502066580.2730022772470.9055560936460.509436218973-0.01687670371482.15540250167-0.3023058026071.29971762483122.82227154186.541884244235.0230405368
58.75580440156-5.32906477593-5.758301151045.619374459174.48001505446.803721471170.336813215435-0.2569536446790.771584700861-0.05007370428590.570468443256-0.998735966534-0.1603786402761.31755714682-0.7906513779920.425330854247-0.0213454988419-0.02704596093581.01119332704-0.1592680649950.823666314762106.72122977110.68620054649.4294792982
61.20707012660.4556419302110.2604519564281.826745627480.4824245316841.178304192220.0180328389695-0.06547354375440.1767652730330.09499556974780.0186838687065-0.0259128439221-0.207563477180.0484945844725-0.04651572781780.4272764278860.01170128323020.04660226378630.2348669056940.006949952323930.33271243201666.5802798302117.58547483163.421136999
76.11960485057-4.76849845143-5.367239315394.709987087044.094599264356.03256308727-0.436346787211-0.429768702696-0.0977262849030.5874608699420.474863928081-0.4062097360250.7981624557211.14567655538-0.1028806695240.5628242604550.101847748514-0.08408723221830.713514436835-0.09077154253830.60816175150595.665383155106.79607003962.1495950377
84.22322306978-0.892265073722-2.009684275387.215974343796.176265759259.424514006260.1778039742450.441620123084-0.292458525863-0.3117172323080.0176232530664-0.450272187802-0.06728359799640.336470549132-0.0315223369290.4174730028190.0685417468795-0.0424064098470.807270033485-0.08643637310240.65449096165498.7434538676104.32755669244.4234327394
98.860525081333.02387771663-2.746869816724.76004589664-3.483895310622.63204407069-0.1281749932640.429771576479-0.450103307206-0.7809650066970.386225696214-1.090971045320.3406306448232.21013735634-0.1287179234020.8337262619320.3456313899890.171532968791.96228894343-0.08247716043910.946545035467115.5964867989.325611842819.5531398534
106.470859347581.30373196913-3.061447035831.718830898370.4463750899233.95861918837-0.134571238942-0.422951248248-0.09571274540570.0703058088428-0.0369878030724-0.3526659479160.1154452884360.8785610719320.2043437523820.3067547549070.01858212995040.01136400308440.552875718418-0.05622829219770.32076370796987.24725775694.239578359131.845747542
112.055373290030.4600234139420.04712082971861.22898593717-0.5492413595132.07642035557-0.1333689361650.290187906809-0.08944125248-0.327051536002-0.0351728899039-0.3016203902440.324288579210.601891431920.18455711310.468609470710.07694592745060.1580868574130.6545153094040.003524894346780.42334235201291.363819274389.4671193333108.169327286
122.45816203992-0.2376993447750.3319089347042.170245755790.003294060921183.52799360378-0.149831493007-0.0560757039921-0.412399208605-0.1319202836270.0978616934944-0.04269036154050.696959432780.155513363890.02235734970880.4823034529830.02494315680090.1347091497110.352345634320.02782301472650.34937156628473.536019163579.3080652505125.929767508
133.158883906561.91022790664-3.451573521692.44753337215-3.017826929786.74018249666-0.3237157528520.655753329576-0.126644769338-0.01416999606490.3753683549030.2991169882330.809464112166-1.58027667039-0.1106833863480.799851409037-0.3923097728040.01689291999671.32924622421-0.02148022117350.65428110158621.073166664381.2325748839127.736392157
142.61443952993-0.2368284766370.3635808866770.98172102395-0.6894634357683.22304190145-0.09563734410980.4919673847160.354244672794-0.2010813146240.1275539936920.0343943231075-0.0532925403342-0.369012522622-0.05227659938180.455906522121-0.07721133113780.02357476983250.5194847213010.09011338421380.32927500490261.4400008906102.727926936100.070817776
152.62704595191.80395005707-2.585293254161.73938515322-1.819857553982.22651486466-0.6738934251750.87114780708-0.577592903457-0.581730829950.337233006732-0.06349858150611.25669137738-0.7509570888710.3748674573190.800380478157-0.3330313682480.0323716610631.11578519242-0.03513128717070.56947944835237.05797177985.2362948942107.2110682
164.549231721321.11454818074-2.500444102863.86268275226-1.195790492445.2519247533-0.1770192617370.294262455084-0.1331342380980.2904401302160.02308184954540.063223674593-0.0511292906974-0.2541788301190.1401291093610.58724637907-0.156601577445-0.0112531242180.7435806833390.08552032617940.45857152008133.263096648388.5206838816125.015472796
172.870473906363.881544936082.031420777.369978743914.758369373573.43440775005-0.0239409523592-0.242365598945-0.2376411820580.62895522822-0.3624395516320.1835710995721.50400622071-1.242590971580.1399284578380.899823401235-0.2762748957260.2426476544041.02120046168-0.1413912219690.87984655377721.398910125978.5295488772155.107614084
185.65926733253-2.7999138862-2.139319161081.962950759891.871142142922.948092076080.3411034820260.6138160396560.0394454479929-0.75313171633-0.299033657302-0.3139995419260.8506510937020.01428031437780.01300370437781.08865029047-0.04595587380040.2674893148871.031793869170.02705886691150.660809660784116.11506713489.325662662984.9225901536
198.375040436672.913960413621.306010356467.39520707344.114773151044.493835566720.1313642456861.47233623728-0.466338648276-0.4911112885070.909402646229-2.32199361718-0.102612847971.11362529715-0.8657062785831.383340975850.291143724130.1817448363482.047784340770.1005058025141.63921108554157.75057901286.859025677478.6969506261
201.995861818570.4298925975211.731586085789.152691149072.495864788283.940382192870.1272950483690.475047031827-0.6170594351050.256026583833-0.0640719457111-1.460943573110.5333539115160.5163001977830.06723701136371.27394932870.3842888474870.1365613753841.263286445330.1998491803031.13560742937144.90350929879.167766398580.5509575495
213.94868656022.920402214950.3597492059686.667219002745.074405573095.192104260840.8646284458251.18872195890.474629787945-0.45951213737-0.602385705395-0.0487769796815-0.3040756465460.2657780754170.01276743433451.076607404680.5140204555460.3099839538581.593657587150.2774506683641.13046349201143.78976372588.0278931280.0748135913
223.670535941681.25353653842-1.101391434134.954404562244.011594469114.71980297650.6868987919711.19487178756-0.851888771904-0.1046075931450.248078381704-1.495135826690.885930856851.52832319752-1.105172912841.385773838080.8303470454940.0520262138092.313211447270.008717425408751.66028107242163.30618150980.452265922486.2549919726
230.5894773794610.306105401876-0.8546151438463.226281315232.66851329474.41373743720.2091456206551.1753333178-0.277657420182-0.174380674639-0.398486504125-0.8045184484140.2247225007910.685134496803-0.3057636482081.335624215530.4599655467090.02792769915111.73378870515-0.1715880821181.62615499441150.85189028576.906446689975.4215959433
241.9881507567-0.1209149068840.8557618896910.116381593008-0.3731871454681.2806954791-0.1513982855740.002665249072440.73811063678-0.0570805172731-0.112962164675-0.8373909800980.08413861599920.6754097177680.2762692355340.550685859081-0.02040418449030.1665972879381.110771665060.002960653643431.06778666891126.34465313399.7802283768101.65365359
255.403816159442.63390826054-1.039894230921.29017892992-0.1848285106886.23204273052-0.5312524562910.292600075068-0.732458371313-1.054749643460.431922052479-0.8839335410940.2881679917341.90465903770.1872091551461.485328276510.6105025181860.5358288873222.015866202850.3677357383651.63591412641156.83871385489.855267087572.3102848168
264.552731961111.76986314978-2.098011387772.366443381082.116785814677.95929069107-0.0163525264891-0.46117812770.066996973918-0.7762536648960.0659850959351-0.463285948009-0.0381304665871.99208183912-0.1176341686131.001695840050.1646572277540.3218034338841.571890200540.4106084388951.33945287129151.04460993797.095786640687.0043752768
277.356770036482.14807527844-4.757063047112.962905546671.108792903478.42642251169-0.2356921528840.4691358302060.364864263939-1.299300800540.208815146658-0.697352457939-0.4210224337360.9608011965720.07506437565291.119747092410.07278182860030.4161511143551.321143978790.4035100910521.47078387236151.92164995799.405533922577.8665515131
288.202098368072.29221446811-2.759014340731.2948531436-1.547540692071.856947980190.108562543597-0.4191157041410.174352680127-0.9397582731660.395159519046-1.36531473755-0.1994381048692.55421517764-0.202460904131.095510005150.03729515769040.3218278868711.796040014290.2277538408721.90882218543161.416563508101.20328598881.2152169971
294.70237747013-4.84289793241-5.817774661566.677754150965.075987132567.86913562704-1.14451605588-0.767689838181-0.7259048901831.848271662430.4642113551781.054428621931.750703399620.2505057231321.086976133140.966866586878-0.02325380153320.2969326847830.857036967986-0.0003535813888490.63941271156315.244604582689.900355144789.135288341
304.142026167470.979847983095-3.451707618311.67985343318-2.118674168485.134568130690.0547967787214-0.6533702258980.08970699745350.9188348886220.1025467567940.212073529252-0.107837102251-0.0376406676902-0.1907521162960.6583762738920.02113075260010.1041927092920.736091705262-0.09560747051490.49766232674917.960867922596.422413962783.2580912616
319.468233918312.993738914025.902048461036.065476492553.449440881754.22643101240.145107625379-0.981057480616-1.288913955420.538236530635-0.2630652421110.9044906901050.604224809521-0.4801634739130.236852341070.6627739816480.01154907121340.282364384090.9658010605310.2829803423151.46735299862-20.025036501882.662534464493.5310413947
328.103054388126.747079933284.981776010429.43706441562.581931665764.10831172898-0.314508168382-0.441971504887-2.79298511060.5135505605670.241449654551-0.234670656421.737364943720.686870921782-0.3261626391480.9970879099480.1972926386330.419411308931.129414550920.2491143068962.20420398748-8.1045139764177.416682032191.5483711584
335.359767773155.805023256725.08659388526.387492987875.395994684994.92315248122-1.14128180144-0.471037543755-0.6792491344660.1118122018630.204562381171.673701718620.1319088547840.3245814182821.135757394560.5673272758050.1203115125980.1708484694310.9500751162640.1322411475261.30803847541-8.5551035890689.596911397990.2559221896
342.651403448230.3092902819252.001934081822.244970830742.935842300429.42265378995-0.385409187199-0.346711193081-1.47839020071-0.0109839626786-0.01070384200260.2706729196210.9519415992620.2225954455050.3558816739980.5482731629050.1103945163320.3997285486780.9646940340250.3678888188741.74895009644-13.603394146983.351387288490.1541101869
353.857048688141.864279841671.072727930684.509406490172.126709827943.25350995811-0.0146445577767-0.683771554183-2.453873150190.658211785375-0.3915282726560.2186544725481.98601287722-0.2839270103470.1732245491221.25905108668-0.01488071105640.4937579575331.184068224770.3483221821732.42618750949-18.84241766772.988239905993.3314547798
365.539278588311.236424303951.111181102612.563860893332.094500846869.231006781420.0913830453611-0.883094749008-1.808958069570.701356464166-0.132837994283-0.1290427359041.61623896325-0.006728360496410.2053363573641.102739409630.04520901702270.2976144304151.011311551020.5422935473911.79094331982-13.321085455277.4882824436100.44305608
375.99389444082.16623755129-0.2986291193582.881183555580.6072920379052.15550212897-0.07320843078070.536439948762-0.155360275129-0.0452073369082-0.2203024304570.8822825809950.0314047325479-0.7877367623880.2873478763280.3676860843420.01862555759980.05704701305350.819356010078-0.1612636248270.6779209955167.8300392605795.585111271763.582960076
383.336681189314.465305290490.05104129098696.704135471771.317438852453.309077532710.1375186814370.0628571940991-0.1161949656350.178446037429-0.4542271468290.9702520407910.319201884799-0.7982498233990.3198383328460.4005421876920.02622509211580.1207450653650.845664452464-0.1788787104360.8558591370427.7454453731195.419394496768.1068332286
398.4830623936-0.680141078173-2.044133251940.560186663845-0.1770623679670.714671711979-0.3732669018840.50909616331-0.951514067869-0.319779213142-0.07905639970660.297090798764-0.102552294497-0.193947756050.1660345732060.575863219091-0.2023148759540.2012459481561.47618982949-0.4541521677751.34831231461-12.98719978987.873945627168.3865992699
404.909113698480.0005837371480390.099306594542.619331338391.11200391072.06739456003-0.421576277984-0.945183680303-1.782249423430.547144525880.1470999894340.4021796152490.878024639553-1.207786473060.3452563398860.6954905732350.134899148250.3475641027411.101187783080.3674740703281.42767861571-22.477986758487.552331914897.4023155312
414.322321350430.008071101997730.04549446557652.398885829631.022907460628.7039416134-0.3756755900540.563049088299-1.620022539090.07433554212130.3352289898960.286228110610.369086045658-0.651922110950.2880580638580.435808883391-0.03942097715990.2381910995150.961586147935-0.08813707890761.24823441547-18.117934138990.217332199581.5909648297
424.5307830097-1.18514584319-2.76097176772.642986253111.792638495096.98080208282-0.331795699412-0.272271829869-1.045412381860.193952434147-0.01438661087160.0993394258471-0.2003007567960.4732759894990.3074249060090.374520832763-0.005396298217660.1803085083820.8333800449460.09221222779031.09490907514-18.830205297594.863488552288.1007134211
435.35663163115-0.611171759838-3.605500381793.301771916483.134494363388.78506227528-0.4165138485040.614083706704-1.039445665980.14517581759-0.4582876610510.6097942651290.0881447745603-2.330088439970.4499825725050.425300960991-0.01215561130130.1247019986641.04716200707-0.05043523434761.15031925222-29.299317536994.021481623886.3378331503
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 61 )
2X-RAY DIFFRACTION2chain 'A' and (resid 62 through 304 )
3X-RAY DIFFRACTION3chain 'A' and (resid 305 through 454 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 47 )
5X-RAY DIFFRACTION5chain 'B' and (resid 48 through 111 )
6X-RAY DIFFRACTION6chain 'B' and (resid 112 through 339 )
7X-RAY DIFFRACTION7chain 'B' and (resid 340 through 403 )
8X-RAY DIFFRACTION8chain 'B' and (resid 404 through 431 )
9X-RAY DIFFRACTION9chain 'B' and (resid 432 through 466 )
10X-RAY DIFFRACTION10chain 'C' and (resid 1 through 61 )
11X-RAY DIFFRACTION11chain 'C' and (resid 62 through 281 )
12X-RAY DIFFRACTION12chain 'C' and (resid 282 through 453 )
13X-RAY DIFFRACTION13chain 'D' and (resid 1 through 111 )
14X-RAY DIFFRACTION14chain 'D' and (resid 112 through 339 )
15X-RAY DIFFRACTION15chain 'D' and (resid 340 through 403 )
16X-RAY DIFFRACTION16chain 'D' and (resid 404 through 432 )
17X-RAY DIFFRACTION17chain 'D' and (resid 433 through 471 )
18X-RAY DIFFRACTION18chain 'E' and (resid 1 through 127 )
19X-RAY DIFFRACTION19chain 'E' and (resid 128 through 149 )
20X-RAY DIFFRACTION20chain 'E' and (resid 150 through 165 )
21X-RAY DIFFRACTION21chain 'E' and (resid 166 through 185 )
22X-RAY DIFFRACTION22chain 'E' and (resid 186 through 199 )
23X-RAY DIFFRACTION23chain 'E' and (resid 200 through 219 )
24X-RAY DIFFRACTION24chain 'F' and (resid 1 through 113 )
25X-RAY DIFFRACTION25chain 'F' and (resid 114 through 129 )
26X-RAY DIFFRACTION26chain 'F' and (resid 130 through 144 )
27X-RAY DIFFRACTION27chain 'F' and (resid 145 through 197 )
28X-RAY DIFFRACTION28chain 'F' and (resid 198 through 214 )
29X-RAY DIFFRACTION29chain 'H' and (resid 1 through 17 )
30X-RAY DIFFRACTION30chain 'H' and (resid 18 through 125 )
31X-RAY DIFFRACTION31chain 'H' and (resid 126 through 151 )
32X-RAY DIFFRACTION32chain 'H' and (resid 152 through 168 )
33X-RAY DIFFRACTION33chain 'H' and (resid 169 through 179 )
34X-RAY DIFFRACTION34chain 'H' and (resid 180 through 190 )
35X-RAY DIFFRACTION35chain 'H' and (resid 191 through 205 )
36X-RAY DIFFRACTION36chain 'H' and (resid 206 through 219 )
37X-RAY DIFFRACTION37chain 'L' and (resid 1 through 75 )
38X-RAY DIFFRACTION38chain 'L' and (resid 76 through 102 )
39X-RAY DIFFRACTION39chain 'L' and (resid 103 through 113 )
40X-RAY DIFFRACTION40chain 'L' and (resid 114 through 128 )
41X-RAY DIFFRACTION41chain 'L' and (resid 129 through 144 )
42X-RAY DIFFRACTION42chain 'L' and (resid 145 through 188 )
43X-RAY DIFFRACTION43chain 'L' and (resid 189 through 214 )

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