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- PDB-7ukt: Integrin alpha IIB beta3 complex with BMS4.2 -

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Basic information

Entry
Database: PDB / ID: 7ukt
TitleIntegrin alpha IIB beta3 complex with BMS4.2
Components
  • 10E5 Fab heavy chain
  • 10E5 Fab light chain
  • Integrin alpha-IIb heavy chain
  • Isoform Beta-3C of Integrin beta-3
KeywordsCELL ADHESION/INHIBITOR / Complex / Inhibitor / BLOOD CLOTTING / CELL ADHESION / CELL ADHESION-INHIBITOR complex
Function / homology
Function and homology information


tube development / : / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / integrin alphaIIb-beta3 complex / regulation of postsynaptic neurotransmitter receptor diffusion trapping / maintenance of postsynaptic specialization structure / alphav-beta3 integrin-vitronectin complex ...tube development / : / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / integrin alphaIIb-beta3 complex / regulation of postsynaptic neurotransmitter receptor diffusion trapping / maintenance of postsynaptic specialization structure / alphav-beta3 integrin-vitronectin complex / regulation of extracellular matrix organization / positive regulation of glomerular mesangial cell proliferation / platelet alpha granule membrane / integrin alphav-beta3 complex / negative regulation of lipoprotein metabolic process / alphav-beta3 integrin-PKCalpha complex / fibrinogen binding / alphav-beta3 integrin-HMGB1 complex / blood coagulation, fibrin clot formation / vascular endothelial growth factor receptor 2 binding / negative regulation of lipid transport / positive regulation of vascular endothelial growth factor signaling pathway / glycinergic synapse / 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 / filopodium membrane / extracellular matrix binding / angiogenesis involved in wound healing / 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 / integrin complex / wound healing, spreading of epidermal cells / heterotypic cell-cell adhesion / positive regulation of fibroblast migration / positive regulation of smooth muscle cell migration / 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 / cellular response to insulin-like growth factor stimulus / cell adhesion mediated by integrin / Syndecan interactions / p130Cas linkage to MAPK signaling for integrins / positive regulation of osteoblast proliferation / microvillus membrane / regulation of postsynaptic neurotransmitter receptor internalization / protein disulfide isomerase activity / cell-substrate adhesion / platelet-derived growth factor receptor signaling pathway / PECAM1 interactions / TGF-beta receptor signaling activates SMADs / GRB2:SOS provides linkage to MAPK signaling for Integrins / lamellipodium membrane / positive regulation of bone resorption / fibronectin binding / negative regulation of macrophage derived foam cell differentiation / negative regulation of lipid storage / ECM proteoglycans / Integrin cell surface interactions / positive regulation of T cell migration / negative regulation of endothelial cell apoptotic process / coreceptor activity / cell adhesion molecule binding / cellular response to platelet-derived growth factor stimulus / positive regulation of endothelial cell proliferation / Integrin signaling / positive regulation of substrate adhesion-dependent cell spreading / embryo implantation / positive regulation of endothelial cell migration / substrate adhesion-dependent cell spreading / protein kinase C binding / cell-matrix adhesion / Turbulent (oscillatory, disturbed) flow shear stress activates signaling by PIEZO1 and integrins in endothelial cells / Signal transduction by L1 / response to activity / integrin-mediated signaling pathway / positive regulation of smooth muscle cell proliferation / regulation of actin cytoskeleton organization / wound healing / Signaling by high-kinase activity BRAF mutants / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / MAP2K and MAPK activation / cell-cell adhesion / platelet activation / platelet aggregation / VEGFA-VEGFR2 Pathway / 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 alpha Ig-like domain 3 / Integrin beta tail domain / 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 alpha Ig-like domain 3 / Integrin beta tail domain / Integrin EGF domain / Integrin beta subunit, tail / Integrin beta tail domain superfamily / Integrin_B_tail / EGF-like domain, extracellular / EGF-like domain / Integrin alpha cytoplasmic region / Integrins beta chain EGF (I-EGF) domain profile. / Integrin beta subunit, VWA domain / Integrin beta subunit / Integrin beta N-terminal / Integrin beta chain VWA domain / Integrin plexin domain / Integrins beta chain EGF (I-EGF) domain signature. / Integrin beta subunits (N-terminal portion of extracellular region) / 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 alpha, N-terminal / Integrin domain superfamily / PSI domain / domain found in Plexins, Semaphorins and Integrins / von Willebrand factor A-like domain superfamily / EGF-like domain signature 1. / EGF-like domain signature 2. / Immunoglobulins / Immunoglobulin-like / Sandwich / Rossmann fold / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
: / Chem-NJF / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.36994437552 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
DepositionApr 1, 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 heavy chain
B: Isoform Beta-3C of Integrin beta-3
C: Integrin alpha-IIb heavy chain
D: Isoform Beta-3C of Integrin beta-3
E: 10E5 Fab heavy chain
F: 10E5 Fab light chain
H: 10E5 Fab heavy chain
L: 10E5 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)302,63141
Polymers297,4068
Non-polymers5,22533
Water19,1321062
1
A: Integrin alpha-IIb heavy chain
B: Isoform Beta-3C of Integrin beta-3
H: 10E5 Fab heavy chain
L: 10E5 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)151,40920
Polymers148,7034
Non-polymers2,70616
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Integrin alpha-IIb heavy chain
D: Isoform Beta-3C of Integrin beta-3
E: 10E5 Fab heavy chain
F: 10E5 Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)151,22221
Polymers148,7034
Non-polymers2,51917
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)259.820, 144.370, 105.040
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Space group name HallP22ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x+1/2,y+1/2,-z
#4: -x,-y,z

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Components

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Protein , 2 types, 4 molecules ACBD

#1: Protein Integrin alpha-IIb heavy chain


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


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

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Antibody , 2 types, 4 molecules EHFL

#3: Antibody 10E5 Fab heavy chain


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


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

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Sugars , 4 types, 6 molecules

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


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


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


Type: oligosaccharide / Mass: 748.682 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#11: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 6 types, 1089 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-NJF / (1-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperidin-4-yl)acetic acid


Mass: 344.408 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C18H24N4O3 / 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.: 1062 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestY
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 3.31 Å3/Da / Density % sol: 62.86 %
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 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 24, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.36994437552→50 Å / Num. obs: 303038 / % possible obs: 99.7 % / Redundancy: 4.5 % / Biso Wilson estimate: 66.5804951144 Å2 / CC1/2: 0.997 / Net I/σ(I): 9.04
Reflection shellResolution: 2.37→2.43 Å / Num. unique obs: 11727 / CC1/2: 0.115

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Processing

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

3t3p


Resolution: 2.36994437552→49.036799364 Å / SU ML: 0.464094466934 / Cross valid method: FREE R-VALUE / σ(F): 0.913266545429 / Phase error: 30.336600776
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.218121107899 3789 1.25033824141 %
Rwork0.19385427248 299249 -
obs0.194166717043 303038 97.7598699279 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 103.904154425 Å2
Refinement stepCycle: LAST / Resolution: 2.36994437552→49.036799364 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 306 1062 22083
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0060199164063321715
X-RAY DIFFRACTIONf_angle_d0.50848972335229490
X-RAY DIFFRACTIONf_chiral_restr0.04184324154293280
X-RAY DIFFRACTIONf_plane_restr0.003652897783323816
X-RAY DIFFRACTIONf_dihedral_angle_d11.363385496512913
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.36994437552-2.39990.4213179302561400.40646043380111073X-RAY DIFFRACTION97.8702976346
2.3999-2.43150.4253895519221420.40458596624511113X-RAY DIFFRACTION97.9803255854
2.4315-2.46480.4335863745041410.39387545542511083X-RAY DIFFRACTION97.9492102278
2.4648-2.50.3983188987821410.38422618834811219X-RAY DIFFRACTION98.1171186733
2.5-2.53740.360468587641390.38138170899811038X-RAY DIFFRACTION98.0524607422
2.5374-2.5770.3751162843821390.36472628169911143X-RAY DIFFRACTION98.0020847811
2.577-2.61920.378533765231370.35280640240411121X-RAY DIFFRACTION97.7511504732
2.6192-2.66440.3583810377071410.34214298244810971X-RAY DIFFRACTION97.3711882229
2.6644-2.71290.3822827259241410.32810165535311093X-RAY DIFFRACTION97.780485682
2.7129-2.7650.3393483054171430.31811189966111107X-RAY DIFFRACTION97.7326035966
2.765-2.82150.3047859972871420.28924549296311139X-RAY DIFFRACTION98.1724828126
2.8215-2.88280.2899675811291400.27456640433711091X-RAY DIFFRACTION98.0787704131
2.8828-2.94990.3029147559811410.26031046738411130X-RAY DIFFRACTION98.128156016
2.9499-3.02360.2544755779971410.25346796339211104X-RAY DIFFRACTION97.9017934877
3.0236-3.10540.2800806741721400.24733715973811069X-RAY DIFFRACTION97.9037470521
3.1054-3.19670.2804690594921420.24487175739511132X-RAY DIFFRACTION97.7881863128
3.1967-3.29990.3335039123951370.22341235407811072X-RAY DIFFRACTION97.65638613
3.2999-3.41780.2975591786271390.21041702558611071X-RAY DIFFRACTION97.8526536313
3.4178-3.55460.1905014115161400.18723110088911107X-RAY DIFFRACTION97.9703832753
3.5546-3.71630.2203843327241320.17927661581411089X-RAY DIFFRACTION97.4891398784
3.7163-3.91220.2201615170081410.17083552001911090X-RAY DIFFRACTION97.8395330604
3.9122-4.15720.201426054731320.15387998610111011X-RAY DIFFRACTION97.4549588945
4.1572-4.47790.1685520354831460.138944432710963X-RAY DIFFRACTION96.7345872518
4.4779-4.92820.1565773084651460.13226574310311095X-RAY DIFFRACTION97.9181184669
4.9282-5.64040.1412949677661410.14320611433411109X-RAY DIFFRACTION98.013591218
5.6404-7.10290.1753453138881400.17296309556711042X-RAY DIFFRACTION97.2009735744
7.1029-49.0367993640.1585890449451450.14764274852710974X-RAY DIFFRACTION96.8048058506
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)
11.0448639377-0.136077161416-0.2133313007350.820749745554-0.3407520059050.6205913711460.0396879208610.1497863294280.0770704819613-0.0644748190277-0.03182885824350.06037634027410.0840251344021-0.2524717483444.5303215515E-60.6469384759660.05281737032980.04716554807990.5135661300770.04250402450210.63188597956946.746103797590.34175705838.4749699776
21.07823405577-0.364125546307-0.1855748604920.6457258378860.08940762923320.6749983780870.139072739856-0.1134357592370.02155954153860.278226149904-0.1708003656430.1408518027660.131980999878-0.1236877683663.58515981672E-70.602255063415-0.04933039037040.1396568427210.390038716382-0.008448584902330.56631594488544.694734963593.157897346262.6694654215
30.7010845389710.292243926806-0.01138394935541.097519479420.812666887681.35283271271-0.007721422701520.0352866425295-0.09151124910350.002625688323970.0377143701456-0.06614116497120.2459454628750.122975829027.82562000805E-60.5893640830080.06161674192480.06789162921130.3537807940710.05436550330480.52874042991864.622855802183.573529473847.8284605117
41.223428675630.01980596173680.2477740578590.817337686027-0.4563355213260.983072000346-0.06553357816510.08778270043010.3871875779550.2568429250740.355384464959-0.5749294693550.2098345646881.37167234215-0.00180019972070.5004606459580.15608081978-0.007826034766731.53062937705-0.0908815063750.930614024488113.844170445100.27071291743.4470220061
51.061097225430.343372714380.1052546843631.188736274620.4760280950450.5604742040570.0890529176108-0.09201141573220.1236822242160.138772511417-0.05234932953720.0340693409285-0.1733646119520.06120710350015.02018459086E-60.632023107748-0.01559342441360.07699195166130.3680590216820.007355347454710.56247202033868.8860424839117.18822702263.7789679859
60.443760788922-0.120000091603-0.4992630768690.1060063456080.1467589538210.373735878931-0.1764393077420.0820998103450.1029677636710.1472952231340.0434410203558-0.295364017050.3134084834330.8981793229-0.001149884462410.8343475267470.1928150363230.03591697191921.36792821092-0.04219041631721.03457227705105.40659705698.554793300442.4820446703
71.035397683770.406595793519-0.6446775613020.7086598151740.2074555422180.48543747146-0.213396318445-0.2571905287140.047282451209-0.0294748476422-0.0211181612417-0.1390774482960.1962421516670.561973660152-3.1501633325E-50.6321151172980.05479331344860.05258261578550.8563548914050.06992391792260.63686514904687.879353093194.3915215037132.349861798
82.078704240950.413529721157-0.62779895640.325095113821-0.5476733797631.61929891332-0.3936375456770.579189555924-0.182783517805-0.35991999430.0445710784405-0.1715538314860.4776043722270.440246990672-0.03665580679430.8086724256690.001420270077130.2015101982370.91241382929-0.005758818734670.63923812301690.168683365587.8280434779108.598527112
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170.235368620688-0.0177063930069-0.0886643634440.3147398024130.1722446218410.111089399425-0.1710479202230.3044392646560.05250505815090.219332551142-0.01393805020550.0239627645652-0.11135181461-0.05566741838092.29216870631E-50.947738125769-0.288346330717-0.009927507115941.20924982060.1660329065750.83986786888131.519288641687.7548139021128.333954072
180.0605784448610.109075886981-0.011494556920.151334670837-0.02691797042290.0335702083063-0.1302054335080.117216958535-0.04351906016040.6984205622930.0732375631211-0.5857446309210.424394359647-0.7007755974540.0001197716087651.03610007253-0.2844462944850.1990407125431.17959362368-0.140174162071.1166832207121.968911821578.1516482682157.576138611
190.110459501605-0.0544840825526-0.03432980012970.01952317349620.02368408809280.01522431146360.2137925647850.53120892019-0.053718795923-0.199292586793-0.1011588279230.4013797891680.1917518659560.171858638772-0.0001259970394411.443033008530.2173993120640.1979346681381.877506753520.02845548614761.02945909667120.37928872782.701444160483.1185614218
200.239581375345-0.262490044618-0.07797438244170.3488134848490.3184900570820.249097997030.4699119262410.1988759387630.402582487095-0.480875804302-0.6106202926790.03922110133290.4627705756090.0870758733469-0.01023553922491.01108151487-0.1150022315160.2827241109641.564705666780.1056908862010.846711940023112.72990696391.891233667586.9506905939
210.4980132303280.02723695417370.4798257064510.1652523944290.01885696633170.336727854283-0.04516058552520.5473862057590.272994592849-0.0388074451102-0.01891114521070.04654597813520.755949347750.1661203259051.85859436746E-51.131554493490.03307204042840.3206220252051.646781302410.07652709456490.760177398848117.49119647888.867754831384.126555306
22-0.01599363430680.005000823926750.03235729104130.04364648802180.05916428488730.02579991166380.005360879957780.488166429111-0.1580648253990.2578659583340.205180763163-0.3119408214890.0805936783339-0.3757923023220.0002481612175662.05356370140.7548130123230.1159334734382.660743905590.003927995123521.44808964212155.43630887685.515028435877.6219988952
230.014097848614-0.01167066460750.0388342624956-0.01716338016940.01598101579350.0102012177973-0.08146424151620.314562309591-0.3199349108110.3305920757940.378605782198-0.2767934077330.719138777818-0.198212763773-0.0001663140052451.893127487660.514829842039-0.1099190135052.215649280160.21078166941.41192376388145.58098803977.958035966281.7528305298
240.0178043707087-0.0304201178503-0.05275187519590.0108384065560.04750622258540.07595147948090.8299195166020.2458552633560.00867434328163-0.1443665850530.07803004790230.151735461870.42861693865-0.303689080693-9.93619036831E-51.550588734160.6993384528310.1258827996122.366059216870.2087515108521.39739582248152.00239442184.354562015882.7684776638
250.00554156412820.002336988383220.020463867892-0.007418266156110.001970217334290.0228055198577-0.0433657519376-0.06295574365630.1692927129770.112308611689-0.139363555284-0.4477895763090.2029359909430.2074684052920.0002290483149342.028206149681.1218717723-0.1941649210022.99568774738-0.2988054841731.81407015561150.9356118476.36694982675.5199547523
260.608816341799-0.1517535066310.4081020624750.06379419292030.06784861126630.349972260702-0.1541884255210.4014085255420.4475731817190.02197038969940.0247886941393-0.327896043720.1374471357270.399135060129-3.1657262444E-60.736230526637-0.05383348948410.1545233189031.585734830680.1214163727931.04468350088124.53005972799.6581326133102.04747539
270.02225830825440.03820272186470.008694817847150.944462049508-0.4758669402380.3035624956690.227019975790.4211281144860.156351124268-0.970686421546-0.611848120299-0.284662664071-0.007169360854850.3388017219540.1259325448181.093225995780.5276718129540.4503915766332.642498286460.5070280125111.78240967453152.7757170592.97383580584.2166756968
28-0.03479214991240.01965695985690.1295720495980.1055460162440.1808184140190.1747260371260.05516511713210.1147685357960.399900552569-0.2546406434190.0933995497559-0.546530295482-0.0887245653881.171768535887.99082367813E-51.292864454680.1398622980760.424135239312.502332822810.5023305648131.67742822581154.15898321898.788236924280.3736181057
290.1130140479750.00989410438508-0.0544769647538-0.00936584402779-0.008411988715810.0157197137247-0.30689483584-0.514676359978-0.2608592494190.5527264494920.233781675986-0.08411872931570.1532352326390.06939249082660.0001370255828631.18663424138-0.02933791683520.3492716993031.30285383260.02731386183080.94560839173215.181274350889.967206568389.4919063754
300.0368773526114-0.0280677054391-0.008948557171940.0514541452468-0.07119528939310.0640741754692-0.226541441487-0.206152118797-0.5519042613290.8923829156550.135975057204-0.7670345454680.369163087205-0.270532864710.0001734063813980.9312677950770.09410945919580.07314002093251.00675888849-0.09395014388230.77744482265325.489772464489.53660997182.4040969267
310.010178720761-0.0472276696091-0.06291960702850.2691557887970.02562686124020.201958048518-0.173036364676-0.197633893850.1725130300440.3705247447490.2039242066930.0327764731317-0.0316680577681-0.03112033043776.12408404149E-60.620726949190.02741012807050.1725726627341.03302961278-0.1122830226410.85906892471818.5405682265100.5864395480.6095634334
320.1138967949920.111593209934-0.0322809909410.113664093170.03109637434160.08503345968580.2766128057-0.709352778748-0.08202290436390.0412923247668-0.0858248932917-0.120275366788-0.1132504994010.0945162082868-1.92798116427E-50.9943988689890.1358965879110.1149075702061.1308363055-0.05107365902190.82705976518722.41661371399.081772505787.3471318076
330.489380763814-0.514850461132-0.2813008005670.320493714684-0.585443876784-0.09497215392680.140454282911-0.368000906941-0.2021454902220.1226060100460.05391423855080.0643711485845-0.1912929153920.06093504772184.74449486532E-50.7286661141010.00513095819540.2172949854991.018462108820.01304433253420.84350111765911.919682656794.165969462785.0531913206
340.0719056877873-0.0201735834811-0.04474249975090.03725708366010.05872977303220.0775552200969-0.431882338989-0.460307236523-0.6078259176150.7685255064060.02628676036131.132898822310.5970083429020.106934800134-0.00043775112970.8599360762810.03905991393910.3346629148341.17411187690.3062052142952.01881728605-20.931809593382.824700494992.8092981827
350.09052700905670.107817102908-0.065355884360.100206892641-0.07809443082390.109681280246-0.563409333184-0.694298313319-0.8738772539840.1828846579260.1307816850450.3358813308690.6125264629190.8094570078510.0109117136920.8827173531030.2697856546690.1542191721481.183243221160.2647816850922.21075750284-8.3008897452377.657160103491.6051519889
360.0119108772235-0.02119305987910.02601889020680.0630760444792-0.06339724613990.0437719040534-0.4458822697590.00838093645953-0.7617347404210.2032144381350.09488387309540.512168139624-0.291454352983-0.0968903027212-0.0001948891693680.745910850330.04196246593350.09379123164841.18494500304-0.014005813071.32660642165-8.7313053666889.880752048690.384977529
370.00970750413816-0.027622113878-0.02068716706490.02113418512740.02623808494940.11524106528-0.639681434182-0.284206535211-0.8497962488920.116845176890.321257124130.6252818169710.3543638063830.2053033439010.0002321605690660.796741041724-0.02005833801650.3747779852431.130812268340.2713593870781.84191097265-13.786815547183.670375548190.1772720188
380.00251368345784-0.0402232582493-0.0435684385296-0.003705948064160.09214599992490.0999275929866-0.226270936731-0.236241171829-1.056188927080.692901378477-0.0652027300533-0.1276406721311.204699130170.2795778972840.0006792124781161.18205314036-0.0368015936920.383518820691.32824031860.51653893672.33145029666-16.445465685475.429595928396.7442087648
390.27748823704-0.02247766367410.1612510691940.08086530537020.002834771130160.3426320423730.08060239960080.2224167368370.334023106251-0.203158357311-0.4477238818270.50150509764-0.38461650471-0.676276831131-0.03010866273260.5121536259670.03720129126260.09778546393611.07797761769-0.2090862455561.022772818155.1199162630599.438400731664.5946041354
400.4550335092370.1772065865270.1504517710680.2221849643440.2343832821510.240974993388-0.003217468713450.359252943505-0.268216923819-0.202708245437-0.2865208503140.368387094822-0.0286950752305-0.7472962224984.50230260062E-50.564334353341-0.04429803470820.1116286115391.05375707632-0.1236049246850.89690177482111.147262542492.26000132663.0534815444
410.6476582572310.3568497131690.3531551647550.333940740791-0.02153468415091.01900640940.0353001593234-0.08519493433580.00654525751144-0.119391333753-0.4065824536530.359248708953-0.31184597576-0.747830993865-0.112276392290.473934467406-0.01069263267410.1757346182031.00231366663-0.1858023119940.9108624604257.9484671443395.726516692568.367632008
420.05068616318980.0333454816645-0.06001584012680.01760862537530.0008025002916850.0240307118869-0.2382231585890.0455101166060.0150335123218-0.1529923613640.03358906180780.244917524402-0.00201346056639-0.404196109818-0.06145623952070.633276162292-0.2044460039330.2272545344971.60782962702-0.4353457794891.48738919636-12.909429129988.317881443668.3550583109
430.274350883924-0.2326292267610.1197428753290.113436988267-0.1076738532880.0391418218878-0.205647901370.10549953092-1.448339030580.2653222677790.3351723984970.5248794242340.4806758983140.393447875355-0.0003005207760740.7463479059460.03028497325920.2666524907761.243410309950.1423224902651.52168425-20.352719691189.215204652188.8386446965
440.1143719272460.03773934003860.2645961377910.278636514055-0.4557923788461.50119980954-0.253417136045-0.407036270098-1.09975709701-0.05653136756010.1832575171080.23229313039-0.4228731400950.317372406653-0.2934499889060.5494170462760.0006745358897230.2894316934031.196184166720.06690258956061.43135715464-17.441319578894.278772231383.3107375949
450.145023873929-0.221058079437-0.162743640990.3482851063580.1448599640590.162242106057-0.102823473248-0.163983281687-1.322571414540.349229886983-0.1316731442010.486280202259-0.0886817060717-0.731741944795-0.001903149349620.6251950268020.04381073365880.2548907757861.312237518940.07549606787011.35974286452-26.943058875695.242493516390.4570182456
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 67 )
2X-RAY DIFFRACTION2chain 'A' and (resid 68 through 304 )
3X-RAY DIFFRACTION3chain 'A' and (resid 305 through 454 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 111 )
5X-RAY DIFFRACTION5chain 'B' and (resid 112 through 360 )
6X-RAY DIFFRACTION6chain 'B' and (resid 361 through 466 )
7X-RAY DIFFRACTION7chain 'C' and (resid 1 through 67 )
8X-RAY DIFFRACTION8chain 'C' and (resid 68 through 304 )
9X-RAY DIFFRACTION9chain 'C' and (resid 305 through 453 )
10X-RAY DIFFRACTION10chain 'D' and (resid 1 through 40 )
11X-RAY DIFFRACTION11chain 'D' and (resid 41 through 86 )
12X-RAY DIFFRACTION12chain 'D' and (resid 87 through 156 )
13X-RAY DIFFRACTION13chain 'D' and (resid 157 through 189 )
14X-RAY DIFFRACTION14chain 'D' and (resid 190 through 339 )
15X-RAY DIFFRACTION15chain 'D' and (resid 340 through 365 )
16X-RAY DIFFRACTION16chain 'D' and (resid 366 through 403 )
17X-RAY DIFFRACTION17chain 'D' and (resid 404 through 438 )
18X-RAY DIFFRACTION18chain 'D' and (resid 439 through 471 )
19X-RAY DIFFRACTION19chain 'E' and (resid 1 through 16 )
20X-RAY DIFFRACTION20chain 'E' and (resid 17 through 64 )
21X-RAY DIFFRACTION21chain 'E' and (resid 65 through 125 )
22X-RAY DIFFRACTION22chain 'E' and (resid 126 through 151 )
23X-RAY DIFFRACTION23chain 'E' and (resid 152 through 165 )
24X-RAY DIFFRACTION24chain 'E' and (resid 166 through 199 )
25X-RAY DIFFRACTION25chain 'E' and (resid 200 through 219 )
26X-RAY DIFFRACTION26chain 'F' and (resid 1 through 102 )
27X-RAY DIFFRACTION27chain 'F' and (resid 103 through 129 )
28X-RAY DIFFRACTION28chain 'F' and (resid 130 through 214 )
29X-RAY DIFFRACTION29chain 'H' and (resid 1 through 17 )
30X-RAY DIFFRACTION30chain 'H' and (resid 18 through 32 )
31X-RAY DIFFRACTION31chain 'H' and (resid 33 through 60 )
32X-RAY DIFFRACTION32chain 'H' and (resid 61 through 83 )
33X-RAY DIFFRACTION33chain 'H' and (resid 84 through 127 )
34X-RAY DIFFRACTION34chain 'H' and (resid 128 through 151 )
35X-RAY DIFFRACTION35chain 'H' and (resid 152 through 168 )
36X-RAY DIFFRACTION36chain 'H' and (resid 169 through 179 )
37X-RAY DIFFRACTION37chain 'H' and (resid 180 through 190 )
38X-RAY DIFFRACTION38chain 'H' and (resid 191 through 219 )
39X-RAY DIFFRACTION39chain 'L' and (resid 1 through 38 )
40X-RAY DIFFRACTION40chain 'L' and (resid 39 through 75 )
41X-RAY DIFFRACTION41chain 'L' and (resid 76 through 102 )
42X-RAY DIFFRACTION42chain 'L' and (resid 103 through 113 )
43X-RAY DIFFRACTION43chain 'L' and (resid 114 through 144 )
44X-RAY DIFFRACTION44chain 'L' and (resid 145 through 174 )
45X-RAY DIFFRACTION45chain 'L' and (resid 175 through 214 )

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