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- PDB-7l8p: Integrin alphaIIbbeta3 in complex with sibrafiban -

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Basic information

Entry
Database: PDB / ID: 7l8p
TitleIntegrin alphaIIbbeta3 in complex with sibrafiban
Components
  • (Monoclonal antibody 10E5 ...) x 2
  • Isoform 3 of Integrin alpha-IIb
  • Isoform Beta-3C of Integrin beta-3
KeywordsCELL ADHESION / platelet aggregation / MEMBRANE PROTEIN-IMMUNE SYSTEM complex / integrin inhibitor / RGD mimetics
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 / blood coagulation, fibrin clot formation / negative regulation of lipid transport / vascular endothelial growth factor receptor 2 binding / negative regulation of low-density lipoprotein receptor activity / regulation of release of sequestered calcium ion into cytosol / angiogenesis involved in wound healing / Elastic fibre formation / cell-substrate junction assembly / mesodermal cell differentiation / alphav-beta3 integrin-IGF-1-IGF1R complex / platelet-derived growth factor receptor binding / filopodium membrane / positive regulation of fibroblast migration / extracellular matrix binding / regulation of postsynaptic neurotransmitter receptor internalization / positive regulation of vascular endothelial growth factor receptor signaling pathway / apolipoprotein A-I-mediated signaling pathway / regulation of bone resorption / apoptotic cell clearance / wound healing, spreading of epidermal cells / positive regulation of cell adhesion mediated by integrin / heterotypic cell-cell adhesion / integrin complex / Molecules associated with elastic fibres / positive regulation of leukocyte migration / positive regulation of cell-matrix adhesion / cellular response to insulin-like growth factor stimulus / smooth muscle cell migration / microvillus membrane / cell adhesion mediated by integrin / 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 T cell migration / positive regulation of bone resorption / Integrin cell surface interactions / coreceptor activity / negative regulation of endothelial cell apoptotic process / positive regulation of substrate adhesion-dependent cell spreading / cell adhesion molecule binding / positive regulation of endothelial cell proliferation / embryo implantation / positive regulation of endothelial cell migration / Integrin signaling / substrate adhesion-dependent cell spreading / cell-matrix adhesion / response to activity / Signal transduction by L1 / integrin-mediated signaling pathway / protein kinase C binding / 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 / platelet activation / platelet aggregation / cell-cell adhesion / 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
sibrafiban (active form) / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.3499537016 Å
AuthorsLin, F.-Y. / Springer, T.A.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) 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
DepositionDec 31, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 15, 2022Provider: repository / Type: Initial release
Revision 1.1Jun 28, 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: Isoform 3 of Integrin alpha-IIb
B: Isoform Beta-3C of Integrin beta-3
C: Isoform 3 of Integrin alpha-IIb
D: Isoform Beta-3C of Integrin beta-3
E: Monoclonal antibody 10E5 heavy chain
F: Monoclonal antibody 10E5 light chain
H: Monoclonal antibody 10E5 heavy chain
L: Monoclonal antibody 10E5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)302,47540
Polymers297,4068
Non-polymers5,06932
Water22,9871276
1
A: Isoform 3 of Integrin alpha-IIb
B: Isoform Beta-3C of Integrin beta-3
H: Monoclonal antibody 10E5 heavy chain
L: Monoclonal antibody 10E5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)151,37720
Polymers148,7034
Non-polymers2,67416
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Isoform 3 of Integrin alpha-IIb
D: Isoform Beta-3C of Integrin beta-3
E: Monoclonal antibody 10E5 heavy chain
F: Monoclonal antibody 10E5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,67319
Polymers148,7034
Non-polymers1,97015
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)257.500, 144.680, 104.680
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Space group name HallP22ab

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Components

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Protein , 2 types, 4 molecules ACBD

#1: Protein Isoform 3 of Integrin alpha-IIb / GPalpha IIb / GPIIb / Platelet membrane glycoprotein IIb


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 Monoclonal antibody 10E5 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 Monoclonal antibody 10E5 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 / 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 , 7 types, 1302 molecules

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


Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO4
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


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-XQS / sibrafiban (active form) / ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid / Ro-44-3888 / Ro-44-3888


Mass: 376.407 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C18H24N4O5 / Feature type: SUBJECT OF INVESTIGATION / Comment: inhibitor*YM
#14: Chemical ChemComp-CL / CHLORIDE ION / Chloride


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


Mass: 18.015 Da / Num. of mol.: 1276 / 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: 3.28 Å3/Da / Density % sol: 62.48 %
Crystal growTemperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8.9
Details: 11% PEG 8000, 0.2 M ammonium sulfate, 0.1 M Tris-HCl, pH 8.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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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: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Oct 25, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0332 Å / Relative weight: 1
ReflectionResolution: 2.3499537016→50 Å / Num. obs: 311963 / % possible obs: 99.1 % / Redundancy: 1.8 % / Biso Wilson estimate: 45.4191097636 Å2 / CC1/2: 0.98 / Rmerge(I) obs: 0.16 / Net I/σ(I): 4.9
Reflection shellResolution: 2.35→2.41 Å / Redundancy: 1.6 % / Rmerge(I) obs: 1.79 / Num. unique obs: 8709 / CC1/2: 0.12 / % possible all: 99.2

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Processing

Software
NameVersionClassification
PHENIX1.11.1_2575refinement
PHENIX1.11.1_2575refinement
PDB_EXTRACT3.27data extraction
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3T3P

3t3p


Resolution: 2.3499537016→49.2183192291 Å / SU ML: 0.390864613483 / Cross valid method: THROUGHOUT / σ(F): 0.982861866669 / Phase error: 27.4974176412
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.245107862732 3841 1.23123575552 %
Rwork0.203521865631 308122 -
obs0.204043486355 311963 99.131227816 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 78.3015102202 Å2
Refinement stepCycle: LAST / Resolution: 2.3499537016→49.2183192291 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 306 1276 22297
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0060585371923621798
X-RAY DIFFRACTIONf_angle_d0.64076417605729605
X-RAY DIFFRACTIONf_chiral_restr0.05108903168733289
X-RAY DIFFRACTIONf_plane_restr0.003561114737553839
X-RAY DIFFRACTIONf_dihedral_angle_d12.386774726812971
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.35-2.37970.3828692456361410.36651502181811430X-RAY DIFFRACTION99.0752632931
2.3797-2.4110.4129184001761430.36617676301211413X-RAY DIFFRACTION99.2527699047
2.411-2.4440.3987626963511450.35778133273911467X-RAY DIFFRACTION99.4178082192
2.444-2.4790.3815469794341400.34969430393611425X-RAY DIFFRACTION99.2789080608
2.479-2.5160.3707926886281410.33788871945911378X-RAY DIFFRACTION99.2760492976
2.516-2.55530.3243906916711460.33055266848711476X-RAY DIFFRACTION99.3588099513
2.5553-2.59720.3293281219011430.32203202607411391X-RAY DIFFRACTION99.3796312252
2.5972-2.64190.3131618341211430.31571051846811430X-RAY DIFFRACTION99.3049596705
2.6419-2.690.3943958756431430.31835522117411445X-RAY DIFFRACTION99.3654604699
2.69-2.74170.3419480932781420.31764572947811506X-RAY DIFFRACTION99.4535519126
2.7417-2.79770.3461977271781410.30167540162211388X-RAY DIFFRACTION99.3536711479
2.7977-2.85850.3411122831711440.28161832166111442X-RAY DIFFRACTION99.5360824742
2.8585-2.9250.2661866876521420.26456912267611514X-RAY DIFFRACTION99.4454398089
2.925-2.99810.2828360620821440.2461118287811400X-RAY DIFFRACTION99.5172413793
2.9981-3.07920.2447211031721430.23402104522811524X-RAY DIFFRACTION99.4205368556
3.0792-3.16980.2531062157711430.22785930093611396X-RAY DIFFRACTION99.3884582257
3.1698-3.27210.3041026070971420.22115814507111430X-RAY DIFFRACTION99.4756296742
3.2721-3.3890.2572527734591400.20318583748511485X-RAY DIFFRACTION99.5205889907
3.389-3.52460.2018525615391440.17949047872111466X-RAY DIFFRACTION99.528504072
3.5246-3.6850.2185496458031460.16487618598111415X-RAY DIFFRACTION99.3383742911
3.685-3.87920.2390475399471400.15527133641411442X-RAY DIFFRACTION99.3140113188
3.8792-4.12210.1612639274931440.14465093022811375X-RAY DIFFRACTION99.1222786335
4.1221-4.44020.1788121267851420.13353744961411363X-RAY DIFFRACTION98.7892838743
4.4402-4.88670.1721081352221390.12674694746411382X-RAY DIFFRACTION98.672490579
4.8867-5.59290.2034439894381440.13962752637811319X-RAY DIFFRACTION98.2767489712
5.5929-7.04320.1999779897551410.1743761150311243X-RAY DIFFRACTION97.7419077874
7.0432-49.2180.229364398651350.1768696408311177X-RAY DIFFRACTION96.9406118776
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)
14.097095947140.111535714106-1.232913953393.171893777791.040368340063.750507149910.01845165351010.2373559691450.124694310763-0.262667941192-0.07774287528050.392662346831-0.00555494488008-0.3693316556560.06946796532440.236115721227-0.00494351739236-0.02062032448640.2470457522970.06206238799190.21535824772646.733320539690.300959381938.4135936543
21.040604057390.04418271362170.2705605506710.9406096670840.2746072043381.03628031625-0.0085246697081-0.18510159536-0.07217526238610.22719599795-0.04209362428950.2708697677240.167792643655-0.2154479781940.05099114099330.318500667223-0.02559906526860.0929028850350.2356154124710.01657790515780.29013403727744.095061018893.480230022161.5009335108
31.397885143540.8780043608590.8561296454792.235476061341.242331463912.624213742160.00414733589742-0.00736698442972-0.1613947624680.1069265625430.0638846979294-0.1643810179460.2565004762290.138943987479-0.05712819728870.2505033575650.06769228632580.07162320838650.1862732913060.03130941597670.22912053462664.318136359584.121458731947.6588736669
46.23247781388-1.5667060153-2.815192736323.188042520190.8567232295374.19003582362-0.4258676753660.805382737374-0.921973246750.07200142807710.0861402032916-1.118855264391.034953633371.863738225260.3864118004330.762421595920.405949568405-0.03979043832451.68520391355-0.2474290219060.969151952987122.8498775187.330721190635.221363165
53.30415206367-1.80878044167-1.824059364712.390351038741.514151704033.602541441530.4608644192010.1266976733880.822879137186-0.3686149880230.455145412528-1.13321445855-0.256207313241.0927408433-0.9395436231310.484522937645-0.2098104925630.004400536798981.2554953877-0.1776744709670.745740089432112.941174362109.66696725245.044987864
63.66099649376-3.35085499037-3.536057623436.793939853666.109034663276.969072822320.0562669730988-0.2305640803490.834885815911-0.1607005259150.696960770547-1.05137609448-0.133353435351.0784250411-0.7203964491890.436248864091-0.08933233612360.01523196508650.792476583634-0.07425508129380.664891983033101.935635343112.68543408152.6139834833
71.569632806910.4482901161790.3060051509012.427504364040.6343423827881.17309124222-0.0522598485623-0.07818196864630.2253034875560.07691382068680.0495199882319-0.0296970869683-0.2204862959040.0450218127119-0.003712702248720.3549278940820.003149593408930.02431102919270.188963914660.01166789807420.24676168974566.4011247085118.27764372863.3217954839
83.04253868848-2.81925313986-2.967047333133.410377372722.682947777434.46763670219-0.262336109829-0.3813811957990.00394951024380.3915119792120.289999996692-0.4242319123710.4847921080141.018323544070.006102354105870.4224256146210.038806528517-0.0453463526340.652969888338-0.05515097068160.54850439492295.5100019421107.49494028262.1307137634
91.92929293224-0.888365095014-2.16722102181.37435188321.451582218834.312435538940.01095395168940.0189317046882-0.227110900669-0.0937497493078-0.186656544089-0.04717133115160.1451104019450.2834462559210.08151798757930.482940838870.0566800169347-0.06061474067290.807926965086-0.1008926364920.66987534162398.6407456761105.00954634844.4764767441
105.576578346370.0282054690384-1.225424886681.54967326832-2.314703604173.828464464450.2757863259530.695132045593-0.341449071967-0.6791443719260.302634442511-1.365880676010.1617589615191.88963657355-0.4887121113590.6777734035220.191785777370.1788828824271.43964097936-0.06430544995910.925465041602115.72165028789.933232359719.7977431582
113.81728547579-0.360770510349-0.7316273267912.69580288324-0.0166871423785.33536347136-0.0374662319127-0.1831579978250.0752286847505-0.0146949244955-0.0117570324845-0.344306596090.1351369489380.7168488722530.1063283410580.200070054877-0.03359226679730.02398823874330.384766271344-0.05373880466050.26802728181486.576041425294.8855612363130.707932053
121.194052250220.2331743534050.3332874178781.00230362444-0.2255375116281.45324781828-0.1162520874670.266659688096-0.0890355834166-0.2955634572210.0129822188597-0.3084811600750.2250754704250.4691077833770.1045605922260.360351421110.03993497844090.1097012764590.457060343428-0.01567138928360.31398545181789.045255393788.3620365587110.46848799
132.10316687342-0.3187428337740.7553773769832.278780287820.3022148931423.97247928799-0.0804231273516-0.128401679411-0.3982819248720.003594602755870.12907344377-0.04297776250020.6158523956470.0158386581792-0.04320746935190.3283379546650.001787219823520.09166472546980.2559769643190.01229872889160.27221256515173.944387523280.5506972684128.288964668
143.307506216720.86696370391-1.833056466582.61865794556-0.8752331885744.46253411419-0.429057397289-0.0509345623311-0.981938716638-0.09590071723590.04319942177670.7866394556671.11948435028-1.606267687890.4806198368371.02477898094-0.5266088581810.1798726117311.38922885263-0.1120100194130.92835096356515.19525696969.7182863643141.066267775
152.51792923341.52594997593-2.688748528142.86488739486-2.3253917465.84396689377-0.09089640658510.6561948666660.2511551392980.02815330502410.4951648708810.4140657119530.195924734322-1.90314253655-0.4633244318390.459850670074-0.154908364965-0.04961319540171.186075800910.06922697847430.48501971642526.460327446891.2300897433115.844598677
162.71519188233-0.5565656997750.6960869547791.54446909986-0.5148018065022.83104696787-0.04308637721660.4552814393750.252355595137-0.2364760774280.08395957153920.0519708056944-0.164426551482-0.232438656799-0.04017023242810.373805850544-0.04327336438160.0243087631410.3782773040390.0545838433150.24586467880961.6051200503102.94296382799.6510928003
172.872617507061.81671557747-3.577726068832.25128771324-2.400003498374.24423192908-0.5615047654430.629421052866-0.418295938685-0.4230966764710.3057790539240.1389404425620.776268711224-0.925727200380.2814431858050.529843714614-0.2178210143210.01977977364140.895466371356-0.009369338330680.51184079535338.451245415486.0702631606105.642798696
182.133910466880.0664929640093-0.403153527612.83915826904-0.5992508041677.07430321704-0.2594915163340.223543099337-0.1688199622750.1751577127680.07555988180640.1841050318060.189733819942-0.4715334034960.2739937472160.482751498559-0.165522898235-0.01298199571270.7667897426870.05039490456030.51129048211331.208851760186.1802715623124.89249924
194.192969178885.09281468222.400654340216.287745360512.592962470098.06844637207-0.150649496564-0.294734549333-0.6745755037290.457413432283-0.2527511157730.745223744550.990132831027-1.617421909910.3682615244470.684775659172-0.2316609517280.2669103635971.00191927073-0.1601625366740.90756924068221.852658911378.1353821447156.809145098
202.9697095188-1.96375233212-0.7162272160341.948376492170.5239108985012.533478484150.246442309670.6978791944860.0794783672006-1.12541773606-0.191331464916-0.4225062096140.77668788489-0.119823761102-0.01500828669210.94129420785-0.07161817708280.2538811230510.863840495061-0.01596626310440.528132339087116.11331545289.511968152585.0836748521
211.674798349510.7279263300590.6913578986611.73926247370.9110554055482.982344884860.4493765974811.36056049344-0.100051678325-0.534235008223-0.00926448316176-1.237047634150.1806767898971.19401720126-0.3367411657941.401288568250.5650480890260.578408928181.901250503920.3585792422741.81571738592157.73533939286.830219494678.8114640549
221.077126609840.786505246470.3084857618992.93511491215-0.7964004628560.6184480462610.4239298993680.6113038744220.139581371521-0.575305495865-0.579818997477-0.8547120510070.577828770241.195632576420.1573030307691.123811580950.2399170139780.2077687945561.397141253860.05461318278461.22127067694144.05191735883.66684086880.5471574061
230.3635532681330.773327453552-0.1993817984391.772772140330.001903538380631.652011347370.1777013250320.676073776076-0.442716002527-0.0688253921673-0.427059532548-0.9234438917270.4309881178541.248683725120.1934663985431.402603848460.6747851902180.4680731417142.190528523650.3377361038471.68008674743159.75392559481.936705917884.9089948248
242.2780094361-1.00854857093-1.200369377470.8135670333340.07338821519681.17904600105-0.1666313185070.384930502259-0.352741610631-0.135273035898-0.215085352183-0.2950693620380.6535303149480.6790977440420.4480323634621.518190336280.3877545475290.2367665182391.49090406052-0.03070443934481.42182625602150.82121369976.850498763675.6503482437
251.006833010380.1884159008320.03985405544740.447691943605-0.1344901903131.54910906589-0.1612047696250.1216613900050.437181523138-0.101822832751-0.142397189229-0.7808175791850.0656559499780.7243137596710.2920918845640.416409625616-0.09414801496790.1409348860090.988402697754-0.008170700150770.847203583125126.450889212100.027631783101.68420276
262.353394557960.4959126789830.4905848102120.310380302735-0.69991609543.02588560543-0.4868621232490.1212193936-0.697092109913-0.5469444549340.0837764123055-0.8495209442890.5312247937522.143359851290.3364750151351.128602838280.2340416389150.5566890479261.956114274480.2123865641661.58569855084156.7513700489.750163383572.3827369605
271.519336956490.4062922903620.6121396266230.7601798108970.9375923047522.51604451961-0.462524995591-0.0036785362732-0.242710614996-0.6712502059760.126913761274-0.7758330947910.2095572675121.8464611980.2978453582280.9935096903770.02817924232740.4099975666191.659728425950.1755149314151.42412531969151.08989660297.108033228987.0150737133
281.294241652650.850926619928-1.563234067220.59243103643-0.6279646144525.73116891957-0.391799573279-0.0859368103823-0.0384313210535-0.9918838152580.00884067134174-0.427140997479-0.5598844807761.465683936330.3056844075781.6715987104-0.2267337134610.360933042961.191321189490.2765728624941.71757515736154.284772591106.29331746575.4212187976
293.168854512290.827052558602-1.400074123112.145077515270.3476145003484.859253869590.0813023625503-0.226132489353-0.00759298687861-0.560157871748-0.5058783392-0.867069023762-0.04766962288331.609786782990.370798926970.7217327559050.05467273811020.323995782881.329602034380.2383367346151.56487868096146.06564698995.079428320288.0284925035
301.408235971470.355458727049-1.994219162510.0880545432216-0.4438292043982.97139715188-0.07815639885630.3290393214380.313420495959-0.9828353126190.154111700587-0.825842861302-0.3693033676691.35810894131-0.05019076275931.50752120954-0.08324145129760.6186817138481.697501512740.2734803760791.75097285007155.4574005899.342543456570.9018578615
312.478168893321.07709150991-1.369984781170.568738138372-1.17100791893.413819755860.21272860736-0.4873587806390.0370609802414-0.4752447705350.0659378043387-0.975668758316-0.4060069965082.23454787305-0.2445131493991.12235960602-0.09839071835670.2868787617411.919045837460.227567347091.75494915066161.422563487101.10377121381.1754926017
323.087761184890.357157573844-1.450841978962.26290465395-1.238133575493.83627166474-0.0445273103076-0.7859210499470.1293150694080.8220749844650.1665965132030.253912120681-0.0770433396938-0.0355544033814-0.152855259910.5134059105110.03156246440840.0839087496520.618914496893-0.08721303636990.40526318093317.665820179295.835599274383.7424565786
331.962317806910.7191465452222.318926857044.326208959642.779142703157.09429865024-0.206079811944-0.747620378662-0.5214918767010.59073911388-0.3726104655550.6752593346261.01784099055-0.8375679833740.6065419234920.7353523536440.02266044213890.3696258199590.8905408694790.2366961066461.14943467987-19.820339320182.575024089993.5048274766
341.86748137853-0.5039911261740.4242576389070.424326816856-0.6758034845952.23037553143-0.658773237878-0.650018945761-1.06410694803-0.0589955463312-0.2198592374240.8188797129720.9563998687270.472019109270.7087209463270.5924996440040.216033653320.41211115211.122159541660.2427336817381.75230639265-7.8667405805377.368613458391.5409795871
357.462752890835.090688438555.218216187864.236837487422.584954897636.7647297501-0.65377069439-0.811181378468-0.4837282035760.39468860876-0.3522791073641.208703490220.220610726428-0.1532229718120.984257996850.4901893516080.1607990874330.1468978541991.037207755930.1257685357681.06562919122-8.4378382195989.54180296190.1825297428
361.256140990040.2209854011850.1213441539541.04603344374-0.03988076771944.90275769425-0.159323745444-0.825220317075-0.9186310425860.179916337977-0.399914862440.7622610332111.05818136613-0.1183892359730.4565195930340.6693793628920.08227073020950.3109879866830.8308221387340.1964586933131.64968636002-16.129998340380.617468047289.4199123558
370.637239527083-1.1855601575-0.3282897408092.279486711340.06711263566614.4767071372-0.246944788595-0.340411913954-1.026413173790.415277920923-0.1410498742750.428467505031.60578989787-0.1113439847880.3770711017351.118041020580.0837714370870.4934081397410.9467558387270.3019488652911.83800282391-16.684861925373.536288714594.8129785132
382.871231387780.027094552970.009262005558953.016743420410.0772865369394.68655928856-0.164963967769-0.465666495411-0.9031656067410.3002058607310.1910415049510.1140840844631.20784637187-0.2453581951660.1304615142590.9082420519940.1437180213020.3465838571460.8185172289240.3456820387841.29576159627-13.020145478677.42402093100.347984889
394.42545041694-0.697621065468-1.338952114580.3465255705450.006572429576590.955918398350.002507770007850.338174440101-0.2530937537070.00958135040342-0.2193416430.7939074537270.105304376539-0.6911975204630.1966698189750.36086018014-0.01260194864190.06184764319060.756891130598-0.1737120287490.652906943845.7289717033294.736875655865.0418191035
402.437900564890.123407749502-0.1999735393181.478243803960.8127016189841.98293572009-0.440209774175-0.500548517246-1.322666295340.4412303961450.06348039523160.5308335399380.454101926472-0.09286666676110.286989696660.5480253115550.06914276959120.3191916075720.8131227517450.2569523038151.13180270755-22.251320686487.521073423997.3878318744
413.23297454933-0.887483696459-1.717705222321.156975300610.7263763755782.33807969398-0.2452409082720.249966775147-1.077270077130.04314374590350.1655312675660.2105058127890.186041429897-0.1029579459250.1763989949880.393443476521-0.05468440043580.2287432362170.9055856752680.009999815211531.0485097217-18.016896774190.096550281.545837586
422.45206708392-0.170412515857-0.3018424975081.446340151790.0868831654783.77229905428-0.303197760613-0.143484708148-1.100373969430.101052764707-0.02721913471340.0785947176266-0.1340179665740.274738164680.3046003723620.35169771842-0.0001995419121780.1193982835640.8122198843080.1476256500860.888062519041-18.162466902394.476261335587.1226249023
432.125655187780.308191684395-0.05046638439082.613552395321.912493542968.49299719606-0.2869821000020.0867674680608-1.128600676080.144777289534-0.2369959410580.8549837079480.0812862410761-1.310218941160.5130204669720.4257336216040.08852855725040.09537056781631.00244553657-0.005266013515711.16797099588-29.104147638194.355008054487.8363314832
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 75 )
6X-RAY DIFFRACTION6chain 'B' and (resid 76 through 111 )
7X-RAY DIFFRACTION7chain 'B' and (resid 112 through 339 )
8X-RAY DIFFRACTION8chain 'B' and (resid 340 through 403 )
9X-RAY DIFFRACTION9chain 'B' and (resid 404 through 431 )
10X-RAY DIFFRACTION10chain 'B' and (resid 432 through 466 )
11X-RAY DIFFRACTION11chain 'C' and (resid 1 through 52 )
12X-RAY DIFFRACTION12chain 'C' and (resid 53 through 317 )
13X-RAY DIFFRACTION13chain 'C' and (resid 318 through 453 )
14X-RAY DIFFRACTION14chain 'D' and (resid 1 through 53 )
15X-RAY DIFFRACTION15chain 'D' and (resid 54 through 111 )
16X-RAY DIFFRACTION16chain 'D' and (resid 112 through 339 )
17X-RAY DIFFRACTION17chain 'D' and (resid 340 through 393 )
18X-RAY DIFFRACTION18chain 'D' and (resid 394 through 438 )
19X-RAY DIFFRACTION19chain 'D' and (resid 439 through 471 )
20X-RAY DIFFRACTION20chain 'E' and (resid 1 through 127 )
21X-RAY DIFFRACTION21chain 'E' and (resid 128 through 149 )
22X-RAY DIFFRACTION22chain 'E' and (resid 150 through 181 )
23X-RAY DIFFRACTION23chain 'E' and (resid 182 through 199 )
24X-RAY DIFFRACTION24chain 'E' and (resid 200 through 219 )
25X-RAY DIFFRACTION25chain 'F' and (resid 1 through 113 )
26X-RAY DIFFRACTION26chain 'F' and (resid 114 through 129 )
27X-RAY DIFFRACTION27chain 'F' and (resid 130 through 144 )
28X-RAY DIFFRACTION28chain 'F' and (resid 145 through 155 )
29X-RAY DIFFRACTION29chain 'F' and (resid 156 through 174 )
30X-RAY DIFFRACTION30chain 'F' and (resid 175 through 197 )
31X-RAY DIFFRACTION31chain 'F' and (resid 198 through 214 )
32X-RAY DIFFRACTION32chain 'H' and (resid 1 through 125 )
33X-RAY DIFFRACTION33chain 'H' and (resid 126 through 151 )
34X-RAY DIFFRACTION34chain 'H' and (resid 152 through 168 )
35X-RAY DIFFRACTION35chain 'H' and (resid 169 through 179 )
36X-RAY DIFFRACTION36chain 'H' and (resid 180 through 193 )
37X-RAY DIFFRACTION37chain 'H' and (resid 194 through 205 )
38X-RAY DIFFRACTION38chain 'H' and (resid 206 through 219 )
39X-RAY DIFFRACTION39chain 'L' and (resid 1 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 186 )
43X-RAY DIFFRACTION43chain 'L' and (resid 187 through 214 )

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