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- PDB-7uje: Integrin alaphIIBbeta3 complex with UR2922 in Mn2+ -

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Basic information

Entry
Database: PDB / ID: 7uje
TitleIntegrin alaphIIBbeta3 complex with UR2922 in Mn2+
Components
  • Fab heavy chain
  • Fab light chain
  • Integrin alpha-IIb
  • Integrin beta-3
KeywordsBLOOD CLOTTING/INHIBITOR / Complex / Inhibitor / BLOOD CLOTTING / BLOOD CLOTTING-INHIBITOR complex
Function / homology
Function and homology information


tube development / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / regulation of extracellular matrix organization / platelet alpha granule membrane / positive regulation of glomerular mesangial cell proliferation ...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 / 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 / maintenance of postsynaptic specialization structure / alphav-beta3 integrin-HMGB1 complex / blood coagulation, fibrin clot formation / negative regulation of lipid transport / vascular endothelial growth factor receptor 2 binding / glycinergic synapse / negative regulation of low-density lipoprotein receptor activity / angiogenesis involved in wound healing / Elastic fibre formation / regulation of release of sequestered calcium ion into cytosol / 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 / regulation of postsynaptic neurotransmitter receptor internalization / positive regulation of fibroblast migration / positive regulation of vascular endothelial growth factor receptor signaling pathway / apolipoprotein A-I-mediated signaling pathway / regulation of bone resorption / apoptotic cell clearance / positive regulation of cell adhesion mediated by integrin / wound healing, spreading of epidermal cells / 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 / negative chemotaxis / cell adhesion mediated by integrin / Syndecan interactions / p130Cas linkage to MAPK signaling for integrins / activation of protein kinase activity / cellular response to platelet-derived growth factor stimulus / cell-substrate adhesion / protein disulfide isomerase activity / positive regulation of smooth muscle cell migration / 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 / platelet-derived growth factor receptor signaling pathway / negative regulation of lipid storage / 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 / regulation of actin cytoskeleton organization / protein kinase C binding / positive regulation of smooth muscle cell proliferation / Signaling by high-kinase activity BRAF mutants / wound healing / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / MAP2K and MAPK activation / platelet activation / platelet aggregation / ruffle membrane / VEGFA-VEGFR2 Pathway / cell-cell adhesion / 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 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 2. / EGF-like domain signature 1.
Similarity search - Domain/homology
Chem-I1F / : / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4999681528 Å
AuthorsLin, F.-Y. / Zhu, J. / Zhu, J. / Springer, T.A.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI)HL-103526 United States
CitationJournal: Cell / Year: 2022
Title: A general chemical principle for creating closure-stabilizing integrin inhibitors.
Authors: Lin, F.Y. / Li, J. / Xie, Y. / Zhu, J. / Huong Nguyen, T.T. / Zhang, Y. / Zhu, J. / Springer, T.A.
History
DepositionMar 30, 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: Fab heavy chain
F: Fab light chain
H: Fab heavy chain
L: Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)301,58343
Polymers295,7188
Non-polymers5,86535
Water17,114950
1
A: Integrin alpha-IIb
B: Integrin beta-3
H: Fab heavy chain
L: Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,92922
Polymers147,8594
Non-polymers3,07018
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Integrin alpha-IIb
D: Integrin beta-3
E: Fab heavy chain
F: Fab light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,65521
Polymers147,8594
Non-polymers2,79617
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)259.560, 143.710, 105.170
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
Space group name HallP22ab
Symmetry operation#1: x,y,z
#2: x+1/2,-y+1/2,-z
#3: -x+1/2,y+1/2,-z
#4: -x,-y,z

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Components

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Protein , 2 types, 4 molecules ACBD

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


Mass: 49228.625 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ITGA2B, GP2B, ITGAB / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: P08514
#2: Protein Integrin beta-3 / Platelet membrane glycoprotein IIIa / GPIIIa


Mass: 51958.789 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ITGB3, GP3A / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: P05106

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Antibody , 2 types, 4 molecules EHFL

#3: Antibody Fab heavy chain


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


Mass: 23332.686 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Mus musculus (house mouse)

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Sugars , 3 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.: 2
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
#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 , 7 types, 979 molecules

#7: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 9
Source method: isolated from a genetically manipulated source
Formula: SO4
#8: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#9: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C3H8O3
#10: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mn
#12: Chemical ChemComp-I1F / {5-[N-(4-carbamimidoylbenzoyl)-4-nitro-L-phenylalanyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin-2-yl}acetic acid


Mass: 519.509 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C25H25N7O6 / Feature type: SUBJECT OF INVESTIGATION
#13: Chemical ChemComp-CL / CHLORIDE ION


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


Mass: 18.015 Da / Num. of mol.: 950 / 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: 3.33 Å3/Da / Density % sol: 63.04 %
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: Jul 1, 2011
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97934 Å / Relative weight: 1
ReflectionResolution: 2.4999681528→50 Å / Num. obs: 135646 / % possible obs: 99.4 % / Redundancy: 3.7 % / Biso Wilson estimate: 61.8911451771 Å2 / Rmerge(I) obs: 0.116 / Net I/σ(I): 7.4
Reflection shellResolution: 2.5→2.56 Å / Rmerge(I) obs: 1.63 / Num. unique obs: 9984

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Processing

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

3nig


Resolution: 2.4999681528→48.7363117612 Å / SU ML: 0.449804393792 / Cross valid method: FREE R-VALUE / σ(F): 1.33836538285 / Phase error: 31.1334154614
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.239203283376 1999 1.47435188258 %
Rwork0.209219161957 133586 -
obs0.209663687435 135585 99.4024926686 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 86.8975846125 Å2
Refinement stepCycle: LAST / Resolution: 2.4999681528→48.7363117612 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 350 950 22015
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0061609198353721752
X-RAY DIFFRACTIONf_angle_d0.51134624522229541
X-RAY DIFFRACTIONf_chiral_restr0.04185563612653282
X-RAY DIFFRACTIONf_plane_restr0.003468428539433823
X-RAY DIFFRACTIONf_dihedral_angle_d11.879506641612967
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.5-2.56250.4466948996411420.4263992188839481X-RAY DIFFRACTION99.9584501922
2.5625-2.63180.4216900486011420.3849680570779468X-RAY DIFFRACTION99.8856667706
2.6318-2.70920.3943831088151420.355558516399508X-RAY DIFFRACTION99.824143995
2.7092-2.79660.316507203231420.3254200062999464X-RAY DIFFRACTION99.8544698545
2.7966-2.89660.340905416711420.3145460395949487X-RAY DIFFRACTION99.8858921162
2.8966-3.01250.3116167714921430.2897024969289546X-RAY DIFFRACTION99.7734527855
3.0125-3.14960.2948578556621420.2647888392599463X-RAY DIFFRACTION99.5130542893
3.1496-3.31560.2813914211341420.2487168191699517X-RAY DIFFRACTION99.5157634453
3.3156-3.52330.2564861414361420.2256319367769505X-RAY DIFFRACTION99.2285537955
3.5233-3.79530.2565260314621430.2076943403759492X-RAY DIFFRACTION98.9219712526
3.7953-4.1770.2217421175751410.1810421161289517X-RAY DIFFRACTION98.9143793527
4.177-4.7810.1643558972451450.1511992400579592X-RAY DIFFRACTION99.1043256997
4.781-6.02180.1986391438861440.1583700666989640X-RAY DIFFRACTION99.0784810127
6.0218-48.73631176120.1921489426011470.1669545781849906X-RAY DIFFRACTION98.2890105592
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
12.830677843080.340812570438-0.04621935591232.028412099380.1443013725892.539657312350.1274803885660.1885072465270.0948648708436-0.205266227612-0.2122275440390.1367689963050.0891882488584-0.2799589234710.08646837558980.5994109251370.06747763274120.04902454648580.4714090530550.03405470806910.53865133385146.710570503888.98197236439.3892696645
21.61277882706-0.217716910999-0.3606605326040.9999206478560.1183834574291.180354193910.118855296919-0.1366847184760.01675257208490.230498698893-0.1475259374660.1635817266750.0939858351075-0.1192544880990.03672597920010.660582478315-0.02071646051930.1037367196540.3859729529880.01426665195780.51450647660444.795427913791.618299269762.6432817838
32.133116130870.5501651729610.4538128754291.301460935840.7396041448642.215834993230.0867099291009-0.0714736863849-0.1329790953030.255720207347-0.108435186804-0.09483700832040.2714358025460.128036398820.01761316939940.6084251058490.1044381053040.05849699616260.3627201329680.05465266786890.48119512144364.305385929681.958457341347.8486386948
41.19702723988-0.5003299786480.03727978943450.8033198592970.6877192957410.921998092919-0.545944099861-0.175844899689-0.644127715923-0.2691396804970.345703466344-0.8838612338120.2276471636040.7440008784450.09084327253331.316735230530.489764741270.08937245037171.95007291815-0.1477408048691.43350778043122.61606809683.766919683334.0735036667
52.95018560561-0.0864310502943-1.552125367582.035931830231.030659051923.261898272660.179110585330.02780806549530.432884481733-0.03147277681530.307261272543-0.63166690412-0.03429296980351.06775948232-0.3940554507560.717193459332-0.00845337360326-0.1158847646631.129203058530.01166764619080.990510115978107.350152316108.06619243849.04713973
61.752491687450.8914219025030.3116168449222.394490327410.5244946931170.9743878806790.153593192406-0.162766862490.2331957795120.280020309898-0.137445555482-0.0191463511982-0.1753927831950.0745381150937-0.03500410948450.692043751139-0.005839238021070.06331076708260.3823907190090.0185315886680.56009004397367.6447477161115.69257726363.8128386498
72.3971456612-1.3650187656-1.48521664681.944645108961.190488121572.92816826451-0.295054684157-0.238487104318-0.3067954646250.5306929877640.122438550185-0.2420903074080.9230585058641.027713483650.02578158111890.760476531420.124390985542-0.1068852149380.925113098386-0.02961427290290.89501934777596.4185872928104.33720467661.9812074092
81.733020936610.1810522232250.1779005787421.511566098010.6055323219042.146593737320.2247882299470.530421682656-0.0068182136726-0.37831294652-0.4142549880510.06168727962850.05004905318270.1213558622050.1009213110490.8551257203650.0895038799533-0.1358556755721.11931891054-0.06639962786531.0429097633899.1513437246102.01964522744.1360570928
92.04663066221-0.232184881644-0.5569082960391.45474941979-0.1240793762022.892732164880.05703295274340.533970035283-0.190687373509-0.2692616517110.511180103168-0.6176830128430.5347376408760.517894971536-0.4946931826531.259924802980.2640207080570.03705779100641.71479946764-0.03176211424511.1071562624115.16538078586.88711948218.8026311349
103.39776992575-0.0788885466164-0.8007440371782.342293529150.6413515729952.32710596645-0.261370375797-0.509528642592-0.07095123612960.288657516451-0.0396114104061-0.3568061264240.1787287831950.7241521324640.2873967372030.5459433622110.0698814164995-0.01801568032660.7087577485830.04443699312270.60304856967787.026800945692.5094112096132.095439168
112.760825924840.477792568557-0.6918704978091.1578648164-0.2881817668611.46178025329-0.3517705879870.584721569654-0.0378096708449-0.4038912818420.144661994277-0.1583095982470.2775248451960.3936618406790.2012264710770.677665408368-0.01676653254310.09268687124810.7253222559950.03053496660610.55668645948190.424866377388.5443758052108.17398862
122.96666639403-0.3416099644390.324846576582.431795956190.1593859968622.85148321713-0.338160086218-0.00878301312313-0.529692429964-0.1730551903360.0598216502962-0.05843226065820.6816152467780.08704795368390.2353894049370.6715961501290.02259366377640.1861244003060.4459758709180.04726804322970.57504753351472.721867658878.1631671491125.938322332
131.35630007478-0.258070723262-1.534531058820.861711504449-0.6287873912692.24714380036-0.3738370098640.315394244814-0.0763073022143-0.04419997352140.3686626779620.4578769219830.374486450341-1.010682781820.01866541911840.958744078328-0.342083654965-0.1346527612071.201421546610.05878972793270.94993285503420.382901910781.2686060659129.198640101
142.5221161486-0.2720768081731.095063439941.09233997393-0.2414746216631.91910201314-0.1120358848170.5994812332530.387374716556-0.257762170308-0.01027188138640.000967198610769-0.212126526441-0.06871287823380.1097026335890.72125385316-0.0786315909083-0.06260121022360.7393439948270.1114088174270.61114196217560.5485223332103.032936618101.408777368
151.315987093310.467078028305-1.450858998391.30961980357-1.112833471572.04426304814-0.2795612782820.410872704335-0.0910928958945-0.2155734791510.05258863024060.2424086285140.744066322192-0.4305242188780.2263690728610.993316170294-0.265721195589-0.09697789249131.002312962280.04153266814730.75242923627935.869119704285.7824770932108.406172006
162.18461351028-0.171004298666-0.7861469792441.61152355499-0.03568402061683.906493115830.127767870903-0.156739705702-0.21644492220.55323269958-0.5123266578260.120461895538-0.02189543880530.2353914836940.3501918397330.99073596105-0.223135737205-0.09717284158020.914132251810.1079914886810.80059222480332.721577624988.3155153642126.428507311
173.014530457971.086937898490.113558458011.676334114240.6453317239153.09473847292-0.235050461564-0.36942316906-0.3043244998240.3168691610070.08602310812370.2391236781910.316106241456-0.7030079939430.09108603600971.22655475426-0.1622161134360.1111069426831.16844069064-0.1105907599711.1267648787621.603422601277.4162470093156.166206124
182.10937997629-0.9232077538580.2503728420831.609480724860.8923057810921.29620519147-0.03788451396341.14437364924-0.0125556524023-0.266390986866-0.0888342760338-0.09064027939220.1393835508260.06972173863970.1228358008040.715405198242-0.08675802208870.06516569258351.475367692240.1064578386310.743456932378115.28944081488.700863883984.7435062283
191.250939839770.0390711149316-0.8395996523153.14718432679-0.1721500377033.777621010330.3163566835520.9799598923850.267157490367-0.7010211475530.475950613895-0.659076649029-0.315699284658-0.261716304879-0.792709479261.196866336050.2088171342930.1887613331091.983800857670.09325460429091.29819443532156.73003868585.032147497778.6872069155
202.204425572830.6210512409890.3007779294331.288831610940.4324256564492.018000994470.4373653386760.312166482965-0.0412743916831-0.3237005863140.09153177156180.0600787418897-0.713836883089-0.224770403885-0.5500612757540.958610332966-0.02231806641960.08615432225051.727007756570.05125878597420.992781939927143.72801927477.76813019380.3250107728
212.0394373976-0.0860242796495-0.09533367817422.299858508610.06109133743342.471230475430.4142561732180.2799550478270.135241869199-0.558017564798-0.0551575897325-0.216277830911-0.245152703051-0.531673021071-0.3787901979830.8675948185140.0167223506120.04291739877531.946644957470.1708614745131.16062674051142.93314674286.749287831479.9299094664
221.03419375976-0.469809315085-0.5102642478710.74862804871-0.1683869696640.5469780850150.314710660188-0.236394119167-0.536118531191-0.3919404165410.472201103642-0.3188346332060.117459740244-0.12757961292-0.7116828803291.090902988410.0917238580703-0.2695825850471.759058314780.1021290865381.31001080749161.94742304378.284094740486.1824961904
230.21122651170.5328291301180.2049152902151.167089656050.1275865367710.8901965852690.1544531076250.402954004124-0.589396254574-0.751573068312-0.580964199696-0.22123327567-0.148458769393-0.8062108678340.463599770191.058532096510.0921307807866-0.04339105016661.83872235777-0.193556021181.32650244195149.54591666275.368736520575.19871424
241.770337006040.0339280467508-0.1013875629230.582817780950.1425641349890.627921011233-0.2197979539240.3091948265040.5475929137240.007531140493360.156273692722-0.1574165277490.03573285138070.3307805598180.09975056555030.714166598568-0.113508284331-0.02649327156381.350895987390.1529431277230.910335210977125.69474962498.5201807127101.737049386
250.013881160170.0563401880868-0.09597809546040.0474775852273-0.0829160170830.2169495806270.4362834962460.7640024845840.467792481375-0.825017474968-0.2035356485970.0452511446665-0.3687655345370.261394020314-0.252102619971.329530122770.3649271586610.3562455789592.279359045090.2068467737291.37426554894155.83804470888.226776222672.10931382
262.15564195212-0.2013716953960.2106514588062.29171038248-0.8271987215752.60745364153-0.01132507133090.3221633886660.752509818567-1.18254596376-0.144469183163-0.9140654570140.09393980314070.09577891157530.2008631450921.17821617673-0.04968942393710.174906809851.82607549850.1966227294991.13209663649150.27867346395.561430733786.852183458
271.366545494380.590760896466-0.5245359134640.6910578838740.7372457568371.85865941350.260191514230.221179341881-0.0188327439633-0.614859986723-0.19780593219-0.437638957125-0.7957708613720.495328701308-0.1144202155951.22413159555-0.06568094442110.274911826081.774107198910.3931658721081.31037354266151.16900330597.878041766977.7272658233
280.2427823065420.05780348306150.09386343612690.19118325021-0.1466009595230.224744489216-0.1767565100620.6155516870060.0011504781912-0.06825433682020.275236931323-0.2844387178490.04898973018640.488561019954-0.1819881991991.15369769968-0.04047649028790.4229391817771.869282348570.1047088551291.61994721579160.76072292599.496461949481.002931202
292.488182472070.225650173055-0.4151307644910.780497854759-0.7246577047880.711761795468-0.412207261934-0.403454200551-0.2071463847110.3719709399680.1610538303050.06552245300830.344177687927-0.3663778476150.2261706593270.9931199962910.1055358272560.2242945542371.21447798860.02133115518370.92943790500914.712785142389.071864722290.136906486
301.647323535850.210215345859-0.8478131665541.19602375174-1.280662803361.37548979741-0.154045020459-0.596295819096-0.01629909499090.2501844601950.08801053341030.0957935044062-0.00589091892222-0.09046589049360.0660745362670.6794428043920.09447226685960.1104614441050.949670921328-0.05018540454090.73498144506617.887256450695.502899865384.4139360071
312.01397785124-0.535687544437-0.5678891474862.873700725290.192930945942.96990783176-0.229886189497-0.393278915053-1.018111970490.685248833212-0.2100798352010.8335470257770.7225075134690.5034167604730.3396613371620.9828654422620.1701535251240.1451667359640.8471805603450.1820503329491.29950617484-21.096678527483.045087261393.2388986572
320.840263473096-0.2059003494310.3376005641840.766222756776-0.4208954685972.59648093307-0.532649691307-0.361051532985-1.05467756702-0.2125647881150.2706202021150.1672388309951.311059784260.8039783124620.1438668176071.124952863580.4275607192850.1340964690961.253343680510.2148531470551.70880990432-9.2549905604277.490142607191.5548430299
332.75770059386-0.001324546544640.4877042541210.700572289231-1.181255897512.02778010288-0.17578575509-0.816330619629-0.8696990942840.284541628169-0.1701635785430.5279862927230.1114102059780.06784394827710.2595903644840.8275839031540.3445749166490.161385775811.240139105340.1231151414091.35857350923-9.3409679502189.72207618390.4372158401
344.87774953369-0.290144713237-0.932777154113.76261199112-1.16163972414.16299454506-0.763021525636-0.215043884162-0.726743717221-0.791443157773-0.04549334539240.4400106494551.442845302750.3380445360070.7189093952971.060741836770.1437496241140.2623323224760.8058250818190.2253034329151.34497073835-14.560585622583.643453253690.077716422
350.8168219903470.388165280252-0.09089786874181.113007935740.3073373358930.570042821636-0.4453443333810.143665797091-0.2896470650270.2719434932770.0389682935960.439852331310.8239732142090.02478086948450.3315202626711.46354186501-0.05860012880070.3509982189411.078795733470.2817620030552.30537081234-20.241727805373.356764029992.8862001845
360.96610815560.09822390875560.4987802322941.152777231060.06943503940471.223387498450.03015570172690.0151832345093-0.5930231051630.856053704398-0.164736178960.1394923067940.6079430635370.4875437370750.1124101678421.245722549510.04669910499480.1153625312031.479704468170.6169878839051.76972567222-14.825193488877.6178583453100.226537949
372.491835641450.0530334810552-0.05699954579110.6386045403450.4527072871691.02684115523-0.155277837290.226933212256-0.156035689223-0.148875222398-0.1939843010190.225486342527-0.0793262355869-0.7351990521370.286509886070.6647165747120.0460191134570.06636235398680.99442865644-0.1470958435410.8838614114828.2583740875495.304880579564.4868484214
382.549341985310.8150507795330.5165447465071.045303908330.8398790236882.29526286523-0.1652484131880.0259882861167-0.416834156285-0.453360154266-0.08386117953180.152917232407-0.434015271279-0.5646534264630.1612276962030.7050018351060.0533506939560.1500034099290.854487804722-0.1065270042560.8611767933128.0376550786295.091718828868.9969702607
390.349133954540.145376915337-0.05854940284910.0787676397017-0.03698875111630.0220926863621-0.489602612929-0.2717149183560.1376666375120.01684736280990.2191848948330.377847300671-0.145387774146-0.2186074134930.2260818429740.577078078542-0.1443898465220.1494753503281.32940848888-0.3756913085651.33269860611-13.106090123888.360868643868.5647039078
401.69652434359-0.093657985765-0.6020701235512.127850471340.6178207315451.58580775083-0.589701829178-0.616136349396-0.8556261524010.8577528492460.4136254060690.5547849668231.11139843174-0.255448318236-0.02303115034560.9008279010360.1004710366170.3617769296471.107742453270.4324186652631.3966310995-23.688543041187.752064595497.0824329705
411.481166157320.104115344858-1.134381805690.630733076217-0.7961460483353.52014673665-0.1334749104030.131343547591-0.7855099014410.2109359810180.00539252389246-0.3575899761790.1801042898770.8644774760960.08885532751330.605033177963-0.05301666168630.1352009142071.00106475434-0.005141230607771.10568928531-18.652877933290.669474289281.5951318615
422.459751033490.118233950369-0.189311235171.564691889450.02257457399861.87354631834-0.272976612623-0.322980142287-0.6478431649710.3397928331680.01305175126570.464044361983-0.08998801450070.271073614320.253414366880.6173371161280.05863164600430.1439865425490.9582163076240.1858028738991.07432862089-19.515629630695.176805592888.1662599655
433.14458857561-0.400743737089-1.320671156452.531367483941.394393559776.53407878429-0.1270313973110.201739173949-0.8180144575680.526997600111-0.3297615019540.9231777164730.6494996717-1.936368036810.2390932508320.745906450801-0.07360435491220.2500684643391.13367487827-0.00752306225741.15668592999-29.950241926294.707403856385.9808827019
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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