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- PDB-7u9v: Integrin alaphIIBbeta3 complex with BMS4-1 -

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Basic information

Entry
Database: PDB / ID: 7u9v
TitleIntegrin alaphIIBbeta3 complex with BMS4-1
Components
  • 10E5 Fab heavy chain
  • 10E5 light chain
  • Integrin alpha-IIb
  • Integrin beta-3Integrin beta 3
KeywordsBLOOD CLOTTING/INHIBITOR / Complex / Inhibitor / BLOOD CLOTTING / BLOOD CLOTTING-INHIBITOR complex
Function / homology
Function and homology information


tube development / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / maintenance of postsynaptic specialization structure / regulation of extracellular matrix organization / platelet alpha granule membrane ...tube development / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / maintenance of postsynaptic specialization structure / regulation of extracellular matrix organization / platelet alpha granule membrane / positive regulation of glomerular mesangial cell proliferation / integrin alphav-beta3 complex / negative regulation of lipoprotein metabolic process / alphav-beta3 integrin-PKCalpha complex / fibrinogen binding / glycinergic synapse / alphav-beta3 integrin-HMGB1 complex / vascular endothelial growth factor receptor 2 binding / blood coagulation, fibrin clot formation / negative regulation of lipid transport / negative regulation of low-density lipoprotein receptor activity / Elastic fibre formation / regulation of release of sequestered calcium ion into cytosol / cell-substrate junction assembly / mesodermal cell differentiation / angiogenesis involved in wound healing / alphav-beta3 integrin-IGF-1-IGF1R complex / platelet-derived growth factor receptor binding / filopodium membrane / extracellular matrix binding / positive regulation of fibroblast migration / positive regulation of vascular endothelial growth factor receptor signaling pathway / regulation of postsynaptic neurotransmitter receptor internalization / apolipoprotein A-I-mediated signaling pathway / regulation of bone resorption / wound healing, spreading of epidermal cells / apoptotic cell clearance / heterotypic cell-cell adhesion / positive regulation of cell adhesion mediated by integrin / integrin complex / Molecules associated with elastic fibres / cellular response to insulin-like growth factor stimulus / positive regulation of leukocyte migration / cell adhesion mediated by integrin / positive regulation of cell-matrix adhesion / smooth muscle cell migration / microvillus membrane / Syndecan interactions / negative chemotaxis / p130Cas linkage to MAPK signaling for integrins / cellular response to platelet-derived growth factor stimulus / cell-substrate adhesion / protein disulfide isomerase activity / positive regulation of smooth muscle cell migration / activation of protein kinase activity / positive regulation of osteoblast proliferation / TGF-beta receptor signaling activates SMADs / PECAM1 interactions / lamellipodium membrane / GRB2:SOS provides linkage to MAPK signaling for Integrins / negative regulation of macrophage derived foam cell differentiation / negative regulation of lipid storage / platelet-derived growth factor receptor signaling pathway / fibronectin binding / ECM proteoglycans / positive regulation of bone resorption / positive regulation of T cell migration / Integrin cell surface interactions / coreceptor activity / negative regulation of endothelial cell apoptotic process / positive regulation of substrate adhesion-dependent cell spreading / embryo implantation / positive regulation of endothelial cell proliferation / cell adhesion molecule binding / Integrin signaling / substrate adhesion-dependent cell spreading / cell-matrix adhesion / positive regulation of endothelial cell migration / protein kinase C binding / response to activity / Signal transduction by L1 / integrin-mediated signaling pathway / regulation of actin cytoskeleton organization / positive regulation of smooth muscle cell proliferation / Signaling by high-kinase activity BRAF mutants / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / MAP2K and MAPK activation / wound healing / cell-cell adhesion / platelet aggregation / platelet activation / ruffle membrane / VEGFA-VEGFR2 Pathway / cellular response to mechanical stimulus / positive regulation of angiogenesis / Signaling by RAF1 mutants / Signaling by moderate kinase activity BRAF mutants / Paradoxical activation of RAF signaling by kinase inactive BRAF / Signaling downstream of RAS mutants / regulation of protein localization
Similarity search - Function
Integrin beta, epidermal growth factor-like domain 1 / Integrin beta epidermal growth factor like domain 1 / Integrin beta subunit, cytoplasmic domain / Integrin beta cytoplasmic domain / Integrin_b_cyt / : / Integrin alpha Ig-like domain 3 / Integrin beta tail domain / Integrin beta subunit, tail / Integrin beta tail domain superfamily ...Integrin beta, epidermal growth factor-like domain 1 / Integrin beta epidermal growth factor like domain 1 / Integrin beta subunit, cytoplasmic domain / Integrin beta cytoplasmic domain / Integrin_b_cyt / : / Integrin alpha Ig-like domain 3 / Integrin beta tail domain / Integrin beta subunit, tail / Integrin beta tail domain superfamily / Integrin_B_tail / Integrin beta subunit, VWA domain / Integrin beta subunit / Integrin beta N-terminal / Integrin beta chain VWA domain / Integrin plexin domain / Integrins beta chain cysteine-rich domain signature. / Integrin beta subunits (N-terminal portion of extracellular region) / Integrin alpha cytoplasmic region / EGF-like domain, extracellular / EGF-like domain / Integrin alpha-2 / Integrin alpha Ig-like domain 1 / : / Integrin alpha Ig-like domain 2 / Integrin alpha chain / Integrin alpha beta-propellor / Integrin alpha chain, C-terminal cytoplasmic region, conserved site / Integrins alpha chain signature. / FG-GAP repeat profile. / Integrin alpha (beta-propellor repeats). / FG-GAP repeat / FG-GAP repeat / Integrin domain superfamily / Integrin alpha, N-terminal / PSI domain / domain found in Plexins, Semaphorins and Integrins / von Willebrand factor A-like domain superfamily / EGF-like domain signature 2. / EGF-like domain signature 1.
Similarity search - Domain/homology
Chem-M6K / : / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.25492157575 Å
AuthorsZhu, J. / Lin, F.-Y. / 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 11, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 17, 2022Provider: repository / Type: Initial release
Revision 1.1Mar 8, 2023Group: Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Integrin alpha-IIb
B: Integrin beta-3
C: Integrin alpha-IIb
D: Integrin beta-3
E: 10E5 Fab heavy chain
F: 10E5 light chain
H: 10E5 Fab heavy chain
L: 10E5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)300,98142
Polymers295,7188
Non-polymers5,26334
Water20,2671125
1
A: Integrin alpha-IIb
B: Integrin beta-3
H: 10E5 Fab heavy chain
L: 10E5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,56620
Polymers147,8594
Non-polymers2,70716
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Integrin alpha-IIb
D: Integrin beta-3
E: 10E5 Fab heavy chain
F: 10E5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,41522
Polymers147,8594
Non-polymers2,55518
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)257.796, 143.887, 104.678
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 / 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 10E5 Fab heavy chain


Mass: 23339.062 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 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 / N-Acetylglucosamine


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

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Non-polymers , 6 types, 1153 molecules

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


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-M6K / (4-{[(5S)-3-(4-carbamimidoylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl}piperazin-1-yl)acetic acid


Mass: 345.396 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C17H23N5O3 / Feature type: SUBJECT OF INVESTIGATION
#13: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: Cl
#14: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1125 / 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: 62.53 %
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: 0.97934 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Feb 23, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97934 Å / Relative weight: 1
ReflectionResolution: 2.25→50 Å / Num. obs: 348261 / % possible obs: 97.7 % / Redundancy: 10.9 % / Biso Wilson estimate: 49.3472589724 Å2 / CC1/2: 0.986 / Rmerge(I) obs: 0.166 / Net I/σ(I): 4.15
Reflection shellResolution: 2.25→2.31 Å / Num. unique obs: 25565 / CC1/2: 0.136 / % possible all: 96.9

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Processing

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

3t3p


Resolution: 2.25492157575→44.9513141354 Å / SU ML: 0.308512027275 / Cross valid method: FREE R-VALUE / σ(F): 1.32534210003 / Phase error: 25.7412311523
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.225954331894 1999 1.09875009619 %
Rwork0.203441484638 179935 -
obs0.203690326129 181934 99.2212126831 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 77.5097266604 Å2
Refinement stepCycle: LAST / Resolution: 2.25492157575→44.9513141354 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 307 1125 22147
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006012587052221759
X-RAY DIFFRACTIONf_angle_d0.54435152989529555
X-RAY DIFFRACTIONf_chiral_restr0.04238067955853285
X-RAY DIFFRACTIONf_plane_restr0.00364850558343828
X-RAY DIFFRACTIONf_dihedral_angle_d11.825268416612962
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.25492157575-2.31130.3699750518811340.37046435267912004X-RAY DIFFRACTION93.8021638331
2.3113-2.37380.3543337381091410.34454420733712727X-RAY DIFFRACTION98.9770017691
2.3738-2.44360.3393821234861420.32137369226912753X-RAY DIFFRACTION99.4140775576
2.4436-2.52250.2860234098841410.30245755009912755X-RAY DIFFRACTION99.490819318
2.5225-2.61270.3197679311531420.28630337693112822X-RAY DIFFRACTION99.4782074893
2.6127-2.71730.2960802632011420.26232291286112764X-RAY DIFFRACTION99.7141311906
2.7173-2.84090.2704562682541440.24573447712112899X-RAY DIFFRACTION99.8545398867
2.8409-2.99070.2378780719111430.23001917629112898X-RAY DIFFRACTION99.8621640248
2.9907-3.1780.2441027771521430.22206749327712890X-RAY DIFFRACTION99.9309921791
3.178-3.42330.2348340506871440.20316297775712937X-RAY DIFFRACTION99.977071232
3.4233-3.76760.2033206063591440.18338288703812962X-RAY DIFFRACTION99.9847421422
3.7676-4.31240.1981219887811450.17034609922213039X-RAY DIFFRACTION99.9772503223
4.3124-5.43170.1922533320021450.15398863959213095X-RAY DIFFRACTION99.8190591074
5.4317-44.95131413540.1869657878161490.17586007938413390X-RAY DIFFRACTION98.7815555231
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
15.76115261666-1.53868092805-1.373942219364.124333232681.266381737574.117767443850.05097254961040.2395256627830.170861374301-0.346963950434-0.1216021662040.125052837834-0.0525768531097-0.313960157740.07024495882820.3132965246530.01169710637690.02708657375370.2728522216860.07590438266980.23879868363646.733675030189.696999247338.7059194298
21.369470726970.0476841259476-0.1442468898771.162373048740.1645858120291.102228780330.0810730098081-0.1153177397570.05241239388430.297455543002-0.1492615641120.2447631729220.142681660423-0.2040226763450.06525198276530.44036019997-0.03146343574610.1282539016920.289336621310.00345073763990.36947357045444.219697821992.605819440761.8271300771
31.553469397570.5327065487650.3673418034131.978298948090.4984789650152.009119726110.00277467342903-0.0429963416101-0.2082182497910.1437537939180.0544049698655-0.1578172319220.300448798090.117554441148-0.03521423455860.3850606685380.08233509970970.07804410376260.2424673559240.04074525438530.30119264528564.216611988783.151008714347.6759050374
45.76652163069-2.14981576798-2.7063942583.087965072210.689227218272.4312953273-0.5484733683280.678153910432-0.9040234406620.1094155201150.349425000237-0.7062550856690.9852798205931.914456576350.4406846245790.9481527020740.563737289097-0.03159344008252.21391948345-0.289044558671.33358818807122.72322368685.81348900734.8769093817
56.65193911361-3.89080998027-4.75251798534.232888918383.312873462615.544799151160.344605734006-0.06844877978690.7110437668820.01991128976710.42364629591-0.833124526914-0.1766288299041.29621556199-0.6143322148430.463466349279-0.0225410157358-0.04548051095641.13851662972-0.156776106240.899963650467106.701264917110.00678879649.2547394946
61.400556540390.5329750221560.2305305947531.951491993530.5364028961951.232721348850.0715090646532-0.07698670516150.2100394127590.154590549165-0.0198081221949-0.027605565616-0.2219215932450.0598839868345-0.05366758805750.4507583195350.004178575874570.07173393814550.2310010282580.01071302069720.33722008139166.6201445178117.02143794963.5635802185
75.16280857515-4.34173924556-4.126538515775.081115329853.445820409675.49285139682-0.297316471493-0.205393097704-0.1584452887140.4314415342370.322989480882-0.4771434117860.8565574758391.20390052225-0.04858292092860.5507023885220.10635055793-0.1021000139570.784489601546-0.07415951185350.68168056937595.6678480273106.17028558262.0384918177
84.69276726778-0.254420455929-2.070401754075.259967167744.680983424658.986080867710.1674905726980.410344522453-0.286593863548-0.186930007563-0.0515605767882-0.5079742698620.06186004516340.787671445607-0.08013928715020.4498299105660.0908234751379-0.07290829784230.844091729644-0.05982327699520.74427526129498.6998411004103.67390574344.3116051368
95.843521409223.310754542851.591564444926.12186438486-2.24514871932.77456112055-0.457482114670.0088996626068-0.375711734085-0.9047803024230.646545941861-1.071478000880.06741832039151.74552014758-0.1834394608130.9211398813030.3100146298380.2612414569212.12481977844-0.07154883840660.983102096966115.44654759288.575174132619.4457089172
106.168041177831.49350216449-2.930009121351.705995103040.0274959050094.04808491824-0.269592467085-0.336527946473-0.0863989839078-0.02261392657510.0376216248911-0.2893231966690.1728540755910.841872186750.2280770792680.3296181176030.03539595081690.01216694589680.572203465317-0.02956463394450.34811935717187.127017118593.7142420837131.718494692
112.698375191950.497084265886-0.02874098202711.03668702099-0.5046387996581.56137389587-0.3107875173210.456908067883-0.15119879981-0.3881606186840.0659759521176-0.2842332799570.286596079360.5901228331620.2435199836190.5384588288250.003664306235730.1867673620770.757126323984-0.005615079277450.49513045340591.206669927888.9318275297108.058157331
122.75393049463-0.2481662403370.4751816006972.39816679261-0.1153557460873.64529791509-0.268165969459-0.00429973717892-0.508996302479-0.132946712180.1229757841-0.06271999401060.7321511584280.08788311352280.104197657920.531380605396-0.0003797417003270.1932451069880.4120982570450.02629489546510.40559007143473.371676891178.8624036508125.811140034
132.624705813211.41972796454-2.696030340062.68099753812-2.967197073236.01402354132-0.4041299310950.786500274187-0.145156054184-0.04554980336850.3964096992830.3535526195940.747770492107-1.37500664003-0.1009098301590.834851994941-0.46400356927-0.01565262444911.373613153210.004003572433910.78433571731520.946247809880.9548932784127.792259379
142.52032742433-0.3320055675380.3460298086420.942819293048-0.5317753075462.89515462216-0.1288388613920.6323586112560.394125777676-0.1988874311690.1415688876180.103514826101-0.0651244121502-0.351012070487-0.04566248702150.498686352456-0.144812074073-0.0111113569190.6963057388830.1445726060610.42198345717561.3705085587102.30707979299.9303072188
152.899304258981.59848607383-3.038921636851.53606116309-1.903543535933.19702021947-0.6704835194480.972316486825-0.425136906165-0.4606908021030.3610602664870.005964806404291.29390396014-0.7692776673650.3741686854820.865648854937-0.4097245808620.01584513676541.237463772650.001600554361670.61660914400736.912269490184.9330809061107.241356051
164.614782122030.723099535697-2.435790380553.23132666374-0.898391628827.03352269899-0.1120419602410.22363509702-0.06559392270780.3511656085260.04133338218660.288539178907-0.0136844848814-0.01156021732440.1435848260720.610434226817-0.196446496239-0.03471834357860.7812203661960.09662244322410.54628570115733.171992214188.1994000422125.050180421
172.284353091582.921718654042.27374221014.806966909645.178212173687.09241754805-0.153684462127-0.064841022494-0.2051172844350.284261144988-0.315016468540.116436769480.932085995529-1.310081316360.1487655453751.05923493232-0.3083059886730.226797006991.00616884741-0.1360640920880.95772529227721.59167274378.1264608229154.83671244
184.47752397191-2.69518873473-1.773229680522.373668063741.907675706992.68124904470.2600369584210.8272279247170.195976625877-0.510127041372-0.287204816897-0.2710716111620.903797922915-0.1151496845210.01782558958591.08328700493-0.118909905990.292213644231.241949768220.04098991457930.725587904311115.98262907988.873628168284.8157113916
197.329576781132.388260983151.14097444745.998375224744.021447965294.809960136420.5034568367161.74383085444-0.036729171044-0.5466579817920.675136585296-2.222619407140.2140459993911.13789672846-0.9844440533541.440728647970.5203536323170.155865421172.171575000860.1195152930541.74649691742157.61359139786.626484215978.611153594
208.152957506260.4919867099070.7942331687248.239570374012.328343318674.590598566650.5039542395090.906222725356-0.3889912860530.189695098754-0.261777405185-1.221051731680.8649034389530.157859196757-0.2042680627071.437003024630.2777420964010.09583095643361.248320488060.1691856392111.20983259597144.83750016178.87685710880.4208698918
215.053055993513.956970637312.273442095515.316315996375.202769098946.373435785281.020145864251.484085455630.608415903901-0.808870826969-0.7367168011840.167404079434-0.399998723938-0.245231243209-0.1137673687521.291354450110.6825389989070.3508246361851.84843794020.3616606873341.21691073416143.6642795387.738264859479.9798887967
225.061939747171.97977577859-0.8460923613913.873821708973.333827388424.482496226220.5842746500130.528679369377-0.8934258406190.1441260838670.197640378264-1.405265225930.8382530272111.23485069873-1.131473160181.599806423970.8967212697860.02787865571892.389645018720.05913514137351.64389077614163.24478896480.231255858286.1328673465
232.088075458250.932340702858-1.112140041813.537789185872.626225018323.714892758730.2749526710231.19217705783-0.258253303821-0.0590274456652-0.123914483433-0.8792375466590.1404517401420.324630384397-0.3295777066071.286588036840.458515685538-0.151487970621.69474416001-0.115916046171.58797796567150.79812971876.63023655675.316993211
242.075396890550.06329273100530.7694822710150.116841064742-0.2512169340471.6072539052-0.1973001820390.04104613666540.63333753219-0.024420727893-0.0888843954182-0.5957926537120.07006298517820.6468398537680.2957111844690.566131225254-0.1008810204830.1722817733581.247789856570.04759293155771.09212527773126.12784216799.3045026694101.60657133
255.021974346661.39823437023-2.673493997490.457616920751-0.7200789234332.67550343711-0.207825793459-0.119237256466-0.5025316728-0.9023342548490.428893160604-0.714127976292-0.02834663333851.57265972194-0.09533139846021.547323065360.746353599310.5175816547732.072831014760.3436719286211.51682555794156.61014910689.619390580772.180822693
263.812096254471.46108370912-2.080954909541.444372650461.459985247146.993374241150.274859581191-0.09046639468820.293324747228-0.656355663159-0.0470443400642-0.594563559442-0.2931651217281.5985534944-0.4373127241441.145139156580.2209759356450.2800275991021.68845272670.4110786870861.41863580581150.82265990496.813340986586.900611958
276.36677136452.11126190271-4.256531050371.834167619050.8952124807217.66217050480.09869382907720.4536639057660.478509044697-1.021465961060.250354284143-0.465808252944-0.4933806352270.957676953838-0.170549182761.157894446660.154145718740.5061428150821.531956031790.4484204721921.6000710949151.63595030799.124590504477.7749156778
285.778446994282.19705226116-2.611565999420.883998217301-1.236458275912.515193898720.197613633283-0.0973995917940.102576934186-0.8635244395910.256044637803-1.15254709087-0.272810920672.34744725321-0.2843095084211.141181515720.08734871504960.4049658013611.849316756460.2016271487761.92862701162161.173487222100.93530730581.1316035475
294.66197982773-3.99738713489-5.957346484254.580222590174.239657624748.29582070474-1.08754198655-0.690538562673-0.4589442023241.848259646310.4648946830210.799015222251.40112561079-0.4070635657120.8666706054031.198205400510.113632338290.383017207141.026695628930.04653297766610.72664361398115.014944432389.377476975189.124165163
303.163184736380.788935527599-2.063273961721.75320360431-1.977915088323.84670475040.00641059303754-0.5490095009770.02115326470780.8303172369740.103948278750.3212651551620.00490915616578-0.144857968565-0.1800106430290.6739093678290.05638825211510.1596930878410.737341467367-0.06799031452330.57018147429517.84054815295.906182955183.3238572979
313.718455517052.47024554784.690000059714.120962542343.239939654085.95597625058-0.204013534659-0.759607318656-1.099871980420.498472526127-0.0943324651650.7498070824610.467752023743-0.1376180757210.4817903278540.7107894512280.06728240239090.2597682173761.097731502270.3609789955261.6581689146-20.341211321682.373223849793.1634878788
325.820301019394.110254237444.112295390766.113868211631.235154156166.9128761356-0.366242643276-0.308246964008-2.213962070330.0654521856130.4761578331260.3180299292821.635299762670.580187443296-0.2923575342580.8432537289390.2891698444930.4240782812951.025569166190.2096190768512.23283713921-8.4394300957877.070168086491.2022627977
338.751118885225.837673210415.655054126024.053128491063.623448702273.79501703245-1.02271505361-0.46406941452-0.8966707046530.2028606916540.2337793884971.332774212540.152195736631-0.03223576023070.8064670975590.5718138212670.08810481785060.2461795285550.9569798105770.1811645738311.41844834703-8.7795605361889.273609918390.0235094643
348.10071049963.368291417544.394494807892.918013971552.968337836379.54443670961-0.486489521016-0.346901659375-1.6623044530.0228734302788-0.0352801012592-0.1459940072721.191367425810.3138227895870.1607169690650.615263709228-0.03379573984690.5009120998080.8714557370970.2849057075831.79561316476-13.907025531283.056324724889.7760009711
354.461781779140.8596087841741.663883224071.829247527661.425414811878.889328202190.141418533973-0.731045957738-2.376842179940.47069667218-0.252437972773-0.334296594532.58843396725-0.323319717080.0148165047271.349088367490.07162512105630.4134392231031.099686418190.4601233492652.3401916076-19.220707574472.714372122692.8730058375
367.768040961141.895099663261.55187205720.8382158674972.024460251397.469292525140.261091007374-1.22621496312-1.94610512170.201192804606-0.336685353846-0.3541407547181.96160024436-0.2584167344040.1133248786021.11082525833-0.03056651638120.2604909980321.202499578620.7906971318552.04876578786-13.742505491677.0950262475100.016018072
375.85748054242.234482539860.1246540748523.36950529690.06088894196172.24250899857-0.05256588164550.588498699973-0.218181682771-0.0730883693096-0.2308147578020.75622166191-0.0431294759778-0.7853868267070.2244941267230.393024398220.03602908309270.09931034346480.8396772742-0.1753859555980.742636588367.8928699093495.292808283363.5433262169
387.243963813854.638198066360.4876127795146.089407818232.509208422883.39165347210.0897965115852-0.0143810533542-0.2736147746830.0674552968258-0.4564348142540.6937007812080.326056480462-0.6699454483340.3685435545530.3735576243480.04286977353360.1669688558610.829400108682-0.1079464255790.8302538772117.7852550075995.098199680768.0493037329
397.07608991154-0.909193007743-1.885030767760.495668219426-0.03214338961020.699732186918-0.05687948907210.288226908655-0.716122846719-0.157014834981-0.08893652221890.5878600393990.0436793421485-0.1433295344990.001357514165930.557440587511-0.1558364481230.1395538915471.49217139598-0.5329719182211.46964832865-13.039901557187.783008004468.1236823135
404.70102510007-0.755836010174-1.747401257612.642923184591.749327454052.145237068-0.709091779611-1.01929837174-1.732255847070.779651803210.2499434072250.5926006075481.23994195616-0.5793575865490.5563937501790.8078297410770.05580363351320.471990111611.201424879310.3969947317611.6864136388-22.722274704187.276546257297.0654519364
413.67466608996-0.657869377024-0.6645281020892.297493807951.767289026558.43508310022-0.3951835794810.31470076159-1.53701432570.1896299261280.122524953170.4214101241690.51303604389-0.1611112313090.2900546879710.417591543949-0.0454109961490.206952158431.0238106995-0.02590991533451.44585592082-18.245792347290.061030491581.3350876108
424.11974092207-1.3153368473-2.413275684652.891552813691.18835182666.46672347549-0.439993048004-0.320347682007-1.209144198520.2873201562390.003557175501290.240139360808-0.1719380839880.3862816619310.1898635662510.3772998945590.02026926626820.2653263009110.8797013548870.1164627194651.32530077091-18.952419458994.646634463487.8803311308
435.57828159939-0.359993516237-3.493921427353.571122059132.789569899749.12916458797-0.3696655056780.608373110998-1.416148819470.301223085603-0.1628872709360.5726673940610.353126947588-2.392870018460.3999047303520.4534379529020.004438794084690.2296946526521.21208729337-0.07750893203711.28882957144-29.416201989593.918915721786.0390405812
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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