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- PDB-7u9f: Integrin alpha IIB beta3 complex with BMS compound 4 in Mn2+ -

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Basic information

Entry
Database: PDB / ID: 7u9f
TitleIntegrin alpha IIB beta3 complex with BMS compound 4 in Mn2+
Components
  • Fab heavy chain
  • Fab light chain
  • Integrin alpha-IIb
  • 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 / 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 / negative regulation of lipoprotein metabolic process / integrin alphav-beta3 complex / alphav-beta3 integrin-PKCalpha complex / fibrinogen binding / alphav-beta3 integrin-HMGB1 complex / blood coagulation, fibrin clot formation / glycinergic synapse / 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 / cell-substrate junction assembly / alphav-beta3 integrin-IGF-1-IGF1R complex / platelet-derived growth factor receptor binding / angiogenesis involved in wound healing / filopodium membrane / extracellular matrix binding / positive regulation of fibroblast migration / positive regulation of vascular endothelial growth factor receptor signaling pathway / regulation of bone resorption / apolipoprotein A-I-mediated signaling pathway / positive regulation of cell adhesion mediated by integrin / positive regulation of leukocyte migration / apoptotic cell clearance / wound healing, spreading of epidermal cells / integrin complex / heterotypic cell-cell adhesion / smooth muscle cell migration / Molecules associated with elastic fibres / Mechanical load activates signaling by PIEZO1 and integrins in osteocytes / positive regulation of cell-matrix adhesion / negative chemotaxis / cell adhesion mediated by integrin / cellular response to insulin-like growth factor stimulus / Syndecan interactions / microvillus membrane / p130Cas linkage to MAPK signaling for integrins / positive regulation of smooth muscle cell migration / regulation of postsynaptic neurotransmitter receptor internalization / protein disulfide isomerase activity / cell-substrate adhesion / positive regulation of osteoblast proliferation / PECAM1 interactions / TGF-beta receptor signaling activates SMADs / GRB2:SOS provides linkage to MAPK signaling for Integrins / lamellipodium membrane / platelet-derived growth factor receptor signaling pathway / fibronectin binding / negative regulation of macrophage derived foam cell differentiation / negative regulation of lipid storage / ECM proteoglycans / Integrin cell surface interactions / positive regulation of bone resorption / 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 / positive regulation of substrate adhesion-dependent cell spreading / positive regulation of endothelial cell migration / Integrin signaling / embryo implantation / 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 / positive regulation of smooth muscle cell proliferation / wound healing / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / Signaling by high-kinase activity BRAF mutants / MAP2K and MAPK activation / cell-cell adhesion / platelet activation / VEGFA-VEGFR2 Pathway / platelet aggregation / ruffle membrane / cellular response to mechanical stimulus / positive regulation of fibroblast proliferation / positive regulation of angiogenesis / Signaling by RAF1 mutants
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 beta tail domain / : / 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 subunit, cytoplasmic domain / Integrin beta cytoplasmic domain / Integrin_b_cyt / Integrin beta tail domain / : / 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 / Integrins beta chain EGF (I-EGF) domain profile. / Integrin alpha cytoplasmic region / 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) / Integrin alpha-2 / Integrin alpha Ig-like domain 1 / von Willebrand factor, type A domain / Integrin alpha chain / Integrin alpha beta-propellor / Integrin alpha chain, C-terminal cytoplasmic region, conserved site / : / Integrin alpha Ig-like domain 2 / 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 1. / EGF-like domain signature 2. / Immunoglobulins / Immunoglobulin-like / Sandwich / Rossmann fold / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Chem-I7R / : / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.70000525883 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 10, 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 1.4Oct 30, 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
B: Integrin beta-3
C: Integrin alpha-IIb
D: Integrin beta-3
E: Fab heavy chain
F: Fab light chain
H: Fab heavy chain
L: Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)301,11241
Polymers295,7188
Non-polymers5,39433
Water19,8891104
1
A: Integrin alpha-IIb
B: Integrin beta-3
H: Fab heavy chain
L: Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,65020
Polymers147,8594
Non-polymers2,79016
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Integrin alpha-IIb
D: Integrin beta-3
E: Fab heavy chain
F: Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,46221
Polymers147,8594
Non-polymers2,60317
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)259.397, 144.292, 104.923
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 Integrin beta-3 / Platelet membrane glycoprotein IIIa / GPIIIa


Mass: 51958.789 Da / Num. of mol.: 2
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 Fab heavy chain


Mass: 23339.062 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse)
#4: Antibody Fab light chain


Mass: 23332.686 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) 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, 1131 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-I7R / (4-{[(5S)-3-{4-[(E)-imino(4-methylpiperazin-1-yl)methyl]phenyl}-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid


Mass: 428.528 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C22H32N6O3 / 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.: 1104 / 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: 3.32 Å3/Da / Density % sol: 62.96 %
Crystal growTemperature: 297 K / Method: vapor diffusion, hanging drop
Details: 11-13% 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: 23-ID-B / Wavelength: 0.97938 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Nov 3, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97938 Å / Relative weight: 1
ReflectionResolution: 2.7→50 Å / Num. obs: 107262 / % possible obs: 98.4 % / Redundancy: 5.2 % / Biso Wilson estimate: 56.1740325034 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 5.5
Reflection shellResolution: 2.7→2.77 Å / Rmerge(I) obs: 0.995 / Num. unique obs: 6873

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Processing

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

3nig


Resolution: 2.70000525883→46.086284695 Å / SU ML: 0.372230079298 / Cross valid method: FREE R-VALUE / σ(F): 1.33576223462 / Phase error: 25.7020469978
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.237424331538 1998 1.86272864575 %
Rwork0.216574099172 105264 -
obs0.216968496148 107262 98.6888956361 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 80.4792081097 Å2
Refinement stepCycle: LAST / Resolution: 2.70000525883→46.086284695 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 318 1104 22137
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0059917173286321731
X-RAY DIFFRACTIONf_angle_d0.53153547355129510
X-RAY DIFFRACTIONf_chiral_restr0.0420064291943280
X-RAY DIFFRACTIONf_plane_restr0.00358734301233818
X-RAY DIFFRACTIONf_dihedral_angle_d11.802515258612957
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.70000525883-2.76750.3642220538381330.338906217466899X-RAY DIFFRACTION91.9335860897
2.7675-2.84230.3470048757421360.320150946097315X-RAY DIFFRACTION97.2461498303
2.8423-2.9260.318819334691430.3090208440957514X-RAY DIFFRACTION99.4286456304
2.926-3.02040.3269854138481420.2984482383427499X-RAY DIFFRACTION99.5699765442
3.0204-3.12830.3127973874621430.2800696164867510X-RAY DIFFRACTION99.5836044242
3.1283-3.25350.2709911681511430.257457923597522X-RAY DIFFRACTION99.6878657823
3.2535-3.40160.2542394798521440.2424112139297566X-RAY DIFFRACTION99.7154681842
3.4016-3.58080.2495326151771430.220354546497557X-RAY DIFFRACTION99.7926386729
3.5808-3.80510.2193426551241440.2108393694097592X-RAY DIFFRACTION99.7678617488
3.8051-4.09870.2204843784781430.199768811287546X-RAY DIFFRACTION99.4695989651
4.0987-4.51090.1869645829861440.1836063470067600X-RAY DIFFRACTION99.1422353092
4.5109-5.16280.2218128489711460.1744133693737629X-RAY DIFFRACTION99.4754350051
5.1628-6.50170.1895137186641450.196566804317695X-RAY DIFFRACTION99.3033565548
6.5017-46.0862846950.218197015421490.1854264760587820X-RAY DIFFRACTION97.503976508
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)
12.75713001297-0.09202030443460.0480766316031.60445812861-0.08718698756621.515587577270.1484204234380.2155938508290.0459585635007-0.381510915778-0.1244855127010.341422243522-0.124716039593-0.302828601329-6.34718635775E-50.4522142852730.0489488549580.08554248653170.3230189557390.06392498048530.45957238089746.994323576790.143157155238.9126942694
21.27811226002-0.0754382298887-0.3153562972511.46541953310.1925568501971.089391037480.107889129883-0.1203050014320.05168062034040.343308002735-0.1575593697620.3013919258830.120864870789-0.24322592908-0.003748899882120.508466087735-0.03716836797560.1606511054920.251641121248-0.002318126007120.49984189100244.603852425492.907456627662.0996762088
31.511768656460.4692578283280.1011890465452.706901711370.3977121768172.485810698530.03430861695850.00136457112759-0.1322166729180.159863257386-0.00198265446283-0.1733480097710.2504851234950.1587018997690.004412962884330.4008609040820.08866794083940.0942914976420.2028013176430.04470133821420.39145337212664.53865859283.463063511247.7747439375
40.0296301095579-0.0770588701246-0.04912709673460.2932797129510.1197036627320.0634054859703-0.3756357297320.736744246209-0.7607345305750.3613962018510.198303473016-0.8508622183940.4423191252061.67106942890.02066426644840.9751951293370.6693188909650.1160276678812.34073253941-0.2573745469471.46429638475122.93643479986.010414726234.7865855789
51.061620605180.3857885372660.4062986659540.574438386631-0.3248129109470.9832662356240.1088089842190.1844712749520.4414643513950.01479178667220.339819443628-0.593466106189-0.1524672530951.334965192060.0002879771035220.657654330679-0.02364685488390.01082980302871.35331272987-0.07476343801651.07545950055107.088541156110.22718756849.2892298033
61.528592696280.7427730727670.08761872917982.626598057220.6715545948151.409581241330.129297942366-0.09863048968150.2153408061990.249067085578-0.0937534131475-0.00576799327492-0.233952181550.116942682115-0.003654215317280.515689088725-0.005888512109980.09053496344720.1837833127390.01673507270230.44175124872267.05769139117.40559041563.6367542064
70.774549034473-0.401992461088-0.7855002443160.480368509203-0.08830355461850.839556906085-0.1120116227730.025966261637-0.2988541570320.2247431143780.0286762122169-0.1890830076850.6490633824820.907563741158-0.006208814454330.7238602860110.115496733932-0.1094858184530.921030012562-0.08528489830410.92568506827996.0949488477106.40774797962.1288141407
80.283845856564-0.0629872647490.2237787906080.143987397012-0.2494923020380.4355627003530.3222738380040.347540822128-0.0959138399697-0.387702633951-0.45601892192-0.147143798901-0.09136328899290.289399934234-3.84976668887E-50.6215511299940.121821921791-0.05686338468611.02403613914-0.08520934548260.99335199409899.0390905472103.93403126744.3812386956
90.102878481744-0.03428879145910.02728533479270.0631043194868-0.01906153041030.0593871410159-0.0530238737870.0841377429440.311788411556-0.2099683965590.437734118883-0.6042341378170.05452916986660.2686824101210.0002261324835361.048197272950.2762626199930.2248958971992.293489178690.03856339003961.21568275727115.59950919688.768233732719.3744425603
102.242550056170.0501757990241-0.4774718283981.457449855620.7169009767751.41523410513-0.241366339836-0.2171456424530.0919841726785-0.108608394407-0.0391753446921-0.266814929020.2546364631970.747747517534-9.01907406698E-50.4421348735770.04112536207740.04525525164530.6999827403370.06428181515790.5095384429487.429551454694.047243868132.007835362
113.019329657090.405064883154-0.3330266371450.92129802663-0.9689553170411.59334856914-0.4331143392370.872297263187-0.131954122309-0.3566941277080.115090860147-0.2930359299450.3999201116350.5731003471650.01403973136480.647695671809-0.07087347215310.2022441534390.927186804185-0.0108318376410.55409391449291.413371523989.3757615086108.288667958
123.321781984370.08308534339050.4443308909522.338537077210.04291323001243.10370550325-0.4103323647550.184762679906-0.542692335429-0.1578032934890.174002201848-0.1404136638440.6970724125480.155418285974-0.02196598666850.637715569924-0.005007206218520.252465599240.415827133806-0.01282498366650.51763542612173.51773285579.3035029227126.04908813
131.39699919878-0.15001346387-0.2935703688920.3668551462970.6582104382831.42629620906-0.3854691418980.5931735883820.0110994635-0.03129245578160.2927767505120.3499698483010.596968502891-1.32807434953-0.00244499316410.846986877207-0.4250448501820.01484344763211.384797418890.1073060293490.87513578741221.16589491981.6965847085128.212859958
142.51085451555-0.3827906484710.8849402102571.07472024984-0.584547563212.57709059174-0.2589990338740.9145796398330.536106411655-0.3028754631920.1554246421140.0795992844354-0.151377475248-0.222214548725-0.07022793113230.628341833102-0.286147764417-0.04929691321720.9512513015690.2633171775730.54097800397661.6036484374102.983072794100.417710117
150.309630280553-0.10989369759-0.6650628151250.04077342500610.2641239347510.825131147742-0.6407424021720.916703777979-0.378681470711-0.1664397966210.348439855910.02984183315541.01247655092-0.444134422101-0.0253762257671.00817714255-0.596333320387-0.003265039487021.527070852680.09402730141990.701885338737.04096218885.7426407731107.614816438
160.58529816363-0.282833911949-0.1753135436980.4309238861850.3269967061980.326745629638-0.3170950107490.148111451233-0.06318114500430.1134854100570.04137061174190.0839802192948-0.2513657443530.023478692887-4.98203976934E-50.798691092544-0.191462808458-0.02748263775910.9834393854030.1326937886910.70203497766933.464762842388.8911668405125.519421138
170.3474243305240.3137829104630.08423723908620.3257261264240.1666958850830.144527979408-0.464768565855-0.124882626092-0.03253440556130.409121212992-0.02470672800930.1305684693570.0644709245164-1.236073262570.0001435814351921.19455939765-0.2808419649570.2074016628911.16000067084-0.1180550565781.060026010621.886721924378.5634000876155.261480545
181.0825584076-0.6305969432970.1092483158510.861551036960.4490349734020.5053522292150.1852545925680.82524025853-0.0137415010721-0.396950826745-0.239225461449-0.0843059515860.594345380348-0.05234105215630.0001973435196171.01886887568-0.1069356334510.2202788627731.863523314890.07281561019890.827482662101115.99286840789.102814182385.0697393338
190.003668661385710.007983310169980.0267954944610.0147739450090.001797304681450.04432093211980.2233811270530.5469562371650.09203170015030.2781274364910.306039206782-1.11161996496-0.0419042933898-0.2818483046730.0002810714533022.199952873831.01959910743-0.06184638624763.19228815667-0.2044097102471.55096505278157.58594617686.093478115978.9963876137
20-0.000718174941869-0.003347596883390.001477724227110.02648533575330.02561565795210.01132060449040.1053357395260.190261894752-0.4228568012630.0158029778924-0.348336756711-0.701091821153-0.1149149983510.017705980426-0.0004676456706481.804349890050.3853337485480.07385923982962.117975130050.1889001473591.39154384321144.2071605778.28742666280.9780051827
210.04163241680870.0431527679263-0.00847111403520.0442264533127-0.007052447249310.004600889771890.644772808860.0866119590519-0.1491676681-0.393978174562-0.02361654496050.305075457194-0.209565188545-0.144822657579-0.0002207537448141.240267275630.3638987085860.1154742689242.674726586570.2808591560941.43658322587143.58402155987.494476279880.3584140677
220.256234293964-0.08798870358490.05853199851520.191966675665-0.1140232122330.2005079604970.4512248803060.0483227415131-0.1700590752370.09054021327680.2617654739380.1005138494840.340728734208-0.08754118693310.07004688323661.813575694661.50508319043-0.1755953400762.603517618020.1370889904051.28883822872162.98309437979.640838025586.5749586078
23-0.001337541552640.0288465065763-0.007129232714490.0226409233053-0.02355593496420.01597166395950.0927029090036-0.03177119908440.182202980333-0.1223240314220.0786175203438-0.7996309346230.06008229261240.171704916814-0.0001761980942451.664634694820.939237983721-0.4540336097832.41482352552-0.5417361641391.57323255094150.55518937776.211793392775.7135757922
240.478816894502-0.1075075107750.2457763381320.2745669872790.03504784552730.662406256336-0.1243648561530.278742224150.4780275393080.0794969038888-0.0544227451782-0.387611250320.0302627148040.820527588743-0.004678738691190.624313289344-0.1125141854740.114866699981.786559910840.1436064080091.01665658305126.38998745399.4627675384101.842420244
250.1042555795120.08031066250370.1291224191740.448205927154-0.1744965562030.3535541220320.101635246980.306773337637-0.0978932639691-0.6571959452280.01781217220820.02024653205460.166224681043-0.02590034416350.1607985531331.706657393740.9319668141460.6329815447543.463643460090.193089935611.22986936756156.59512893888.962671761772.4856809011
260.0447426312994-0.01398468341430.01223179838140.0404454110679-0.02245409364980.01381297111680.1950529095710.68983602139-0.0536126406126-0.50696187231-0.465609190177-0.4295130393610.05136767247730.568242841982-0.0003408352300551.089946356530.2025382854770.2334026074252.848056318760.3484847586821.24482791366150.96104969896.344166140387.1209044149
27-0.01199764680540.009138462683750.05560437083720.07386989275430.1191236363030.1191757552840.09664090131510.5219962693030.0106234341677-0.534963273537-0.153369077023-0.39743470254-0.263404618920.3184094506724.27380163902E-51.252753551460.08105898381420.4461975147122.442603938010.473982150551.43823145196151.91360822598.640495330977.974913305
28-0.0208697209663-0.0370995926069-0.00392860659986-0.02678396870940.0191226737693-0.003250960202470.05341634558010.808843385192-0.00126980250692-0.311021068146-0.110001210183-0.2548117721810.3623129858670.4627497770920.0002223390745080.986276082590.05421185546070.3091005122622.441689750280.1332199387111.67832361317161.476792202100.26861328181.3355725248
290.3648748457250.0489803675270.1194367455390.133346117453-0.1412577897020.184482806036-0.303022726525-0.64467389902-0.2705068098930.7258636414590.5341397379780.06080620876830.0614638406683-0.196122969378-5.82936534173E-51.127045467690.02215201111840.3661815775971.063574784250.08389376857750.8648846247115.203708257389.640111511389.4490530534
301.031728919330.1852416385390.02485909832191.43620525984-0.8079642603381.30819045704-0.115834217271-0.486238332257-0.07716483363280.6465960634470.1522624141580.02073469175740.241668394389-0.0687073075497-2.89147657719E-50.6819095090640.0552181847740.1765633582070.803597722128-0.05553796109150.75586398432318.089312793896.185709361583.6979938959
310.0792596575156-0.0687789401114-0.1004649191190.1348505373890.0594634268550.129729117217-0.0921474746923-0.273463588277-0.726203510556-0.0399109656811-0.4100169938030.9691032391770.8817372738760.281534163022-0.005404738889140.7750513300870.03908041845060.1924679800161.140026944560.4115165853962.08221496742-20.300103526982.75210562393.2979172909
320.1630224366050.348839053629-0.2222247157540.764910449075-0.5963656139391.50827022824-0.562735572226-0.443592897674-1.17547540646-0.1608908890560.003134817943660.5925449058950.9700575039370.0981541214074-0.08483298509560.7823494498330.2312857032510.2813139546211.061910481140.1208999651162.39254173457-8.3520606683877.399472864491.4901786124
330.0393917089388-0.04379357150710.1054071216630.1242909748-0.05491541149680.223819724809-0.648830554423-0.401525286603-0.7608473917750.4994559983840.3547227225220.479598052264-0.176349394131-0.378613903989-0.0009182908937210.6688921789830.1244421714360.1141716464631.128881992830.04954698179771.49767393159-8.7334949222989.658728295290.2315326448
340.1708012849-0.09996685945780.1885501649690.191435097144-0.2168930554280.325407905707-0.426041789060.247109196108-1.13070702732-0.07374739975540.2790941165120.7229397509470.641053959261-0.316317891474-0.1898600602290.300589976312-0.244211429880.5421465823911.205124970050.4724650945292.08144290951-13.845500248583.461808367690.0350636134
350.01591220322020.00546258276668-0.02256337171130.007388656957580.00715637151060.0500032355936-0.322330533751-0.0416036421581-0.4808140651450.30841797535-0.01299133380870.6138784826410.7724905578950.2137578307720.0001706169343671.11091346532-0.06171080058390.2389263029551.237244131620.3093542209922.53061952157-19.187945607973.041295919393.0869381658
360.00747885693514-0.0154541597662-1.13219281095E-50.02085355026830.0264702522818-0.01159074410320.186669665281-0.1177594846060.1828750391160.0575363509945-0.163495226089-0.4296020324240.6707559575450.2027985468190.0001068179405740.7839179048-0.009597990307190.1461520904731.067482910680.6537848343051.78986901823-13.752194048477.4480683187100.248717596
371.17537724747-0.08554879745420.1851283556790.5134055093550.5395617314190.5678762845480.03711590866440.3209971807-0.106685688916-0.195118838831-0.3205018536420.621914485675-0.140522342357-0.816189656071-0.002373615163350.4901261654560.03309162158830.08790701690140.894064174973-0.1909917878720.9677802150858.1877999124295.724281870763.8682962172
380.271748139059-0.0659471653395-0.2039960211470.266552007130.01510644361690.525237469333-0.1754229207040.0744200840166-0.518906129106-0.690676345878-0.1642701184130.454746821521-0.15812946869-0.764226894456-0.008660821971450.407207221983-0.003002585096580.1655683887380.842676718615-0.1569092041581.012638322538.0450533864695.494545569268.4126826773
390.0288494579270.0477550844085-0.05111770627380.0717884578131-0.0529452242270.0550920241342-0.07549594234760.0913888395324-0.0585308894294-0.1665051023220.1098717973670.2789800959280.124108766383-0.471671534271-0.0397058033125-0.30797085277-0.2829812617940.2260370600161.81335240776-0.9081650120111.78530445975-12.849143133588.217855671668.2935125855
400.45719712497-0.6855105039740.03889230500581.802233364230.6912372858160.705263316642-0.397345959436-0.72168325252-1.260934861231.039422342650.6658037023520.2630285909630.3434086353980.05097400436270.04887707970850.7737862559070.0740903107690.4551087487981.12284781540.484031990241.87012119637-22.836003930787.504293329397.0774166993
410.146543740976-0.0867886234282-0.1137472677010.811549902086-0.02861925107080.1511837605350.0225178076960.325691921802-1.338641351250.178947561310.1102353564460.3320615063320.2243346397670.1944954241120.3363070997460.3570616495540.02016103360730.2798522455441.22922343576-0.07147800640621.71419762403-18.199164026790.439176362881.4416129599
420.40012934202-0.03563533815730.6587041715741.04395925914-0.6307709178431.75606029595-0.425852494486-0.555042139504-1.262971740890.4492265506920.2826594416440.15797329786-0.8370280962210.209570878634-0.2364421073720.3109074986010.07110745326340.3711385194561.11657267410.2478852820341.52003377084-18.971451849194.991793027988.0070525482
430.1243216393640.04118492981520.07821935800440.4233757691770.2535251078710.168585923211-0.0699513722730.32497197031-1.550767616730.249979063017-0.2994773995970.8347405626830.184670963154-1.29922701094-0.002897538287390.608099472547-0.02765154717410.2697783284491.35578205818-0.08870911000411.52974732198-29.459080384194.229637842986.0770037498
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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