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- PDB-7uk9: Integrin alaphIIBbeta3 complex with lamifiban (Mn) -

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Basic information

Entry
Database: PDB / ID: 7uk9
TitleIntegrin alaphIIBbeta3 complex with lamifiban (Mn)
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 / 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
: / Lamifiban / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.60001966299 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 31, 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 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)302,74839
Polymers297,4068
Non-polymers5,34231
Water6,125340
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)151,53320
Polymers148,7034
Non-polymers2,83016
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)151,21519
Polymers148,7034
Non-polymers2,51215
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)257.920, 144.620, 105.130
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 / 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, 365 molecules

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


Mass: 96.063 Da / Num. of mol.: 8 / 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-NB9 / Lamifiban / ({1-[N-(4-carbamimidoylbenzoyl)-L-tyrosyl]piperidin-4-yl}oxy)acetic acid


Mass: 468.502 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C24H28N4O6 / Feature type: SUBJECT OF INVESTIGATION
#13: Chemical ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#14: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 340 / 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: 3.3 Å3/Da / Density % sol: 62.69 %
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: Mar 31, 2014
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.6→50 Å / Num. obs: 219165 / % possible obs: 93.8 % / Redundancy: 3.7 % / Biso Wilson estimate: 70.6181325213 Å2 / CC1/2: 0.99 / Rrim(I) all: 0.15 / Net I/σ(I): 5.07
Reflection shellResolution: 2.6→2.67 Å / Num. unique obs: 16255 / CC1/2: 0.113

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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: 2.60001966299→48.9689375425 Å / SU ML: 0.48760189406 / Cross valid method: FREE R-VALUE / σ(F): 1.80537883489 / Phase error: 29.5860063851
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.241736490551 3682 1.68043448496 %
Rwork0.223416552019 215428 -
obs0.223723470683 219110 93.7774182641 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 93.5850242531 Å2
Refinement stepCycle: LAST / Resolution: 2.60001966299→48.9689375425 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 318 340 21373
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0051233526006221703
X-RAY DIFFRACTIONf_angle_d0.60699119954729475
X-RAY DIFFRACTIONf_chiral_restr0.0439877616853277
X-RAY DIFFRACTIONf_plane_restr0.004042194836923817
X-RAY DIFFRACTIONf_dihedral_angle_d12.857871363912906
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.60001966299-2.63420.3746125466161450.3963240087628346X-RAY DIFFRACTION94.051838724
2.6342-2.67030.4581432277081430.4008366028488262X-RAY DIFFRACTION93.7012263099
2.6703-2.70850.395961449031390.3802360999478335X-RAY DIFFRACTION94.228844657
2.7085-2.74890.3704710231031390.3815539828698285X-RAY DIFFRACTION93.6520289049
2.7489-2.79180.392515939621440.3678744704828395X-RAY DIFFRACTION94.8672369737
2.7918-2.83760.3480606122711440.3513452912348417X-RAY DIFFRACTION95.1433651923
2.8376-2.88650.3988720516941420.3468746500868279X-RAY DIFFRACTION94.5330040413
2.8865-2.9390.4373028220091400.352579388688408X-RAY DIFFRACTION94.6517550659
2.939-2.99550.3120308617091380.3354517897568319X-RAY DIFFRACTION94.2599197503
2.9955-3.05670.3734069064721400.3359534563278227X-RAY DIFFRACTION93.8846499102
3.0567-3.12310.3176682855851410.3297736086728388X-RAY DIFFRACTION94.4100066416
3.1231-3.19580.2826079477571470.3070312121318344X-RAY DIFFRACTION94.0101860053
3.1958-3.27570.2996664115971420.2923790070948269X-RAY DIFFRACTION93.883245898
3.2757-3.36420.2722076507911440.2713202758058307X-RAY DIFFRACTION93.9208713047
3.3642-3.46320.3009810083951400.2477255665298355X-RAY DIFFRACTION95.1500896057
3.4632-3.57490.2833249503811430.2362572043688448X-RAY DIFFRACTION95.0857775318
3.5749-3.70260.2387039858021380.2336478207758376X-RAY DIFFRACTION94.7052280311
3.7026-3.85080.2066953131111460.2208937328244X-RAY DIFFRACTION93.7849318131
3.8508-4.0260.2551108019051410.1977067220858308X-RAY DIFFRACTION93.6177285319
4.026-4.23820.1990151100681380.1884670664458266X-RAY DIFFRACTION93.4400711586
4.2382-4.50350.2177326422481470.1716556667878236X-RAY DIFFRACTION93.5289523597
4.5035-4.8510.209179915691380.168074948888296X-RAY DIFFRACTION93.9721448468
4.851-5.33860.1876305131111410.1716460512428171X-RAY DIFFRACTION92.6128133705
5.3386-6.10990.1866760467881390.1937813652428050X-RAY DIFFRACTION91.1712313516
6.1099-7.6930.2453599300381440.1909545978198111X-RAY DIFFRACTION91.5797648103
7.693-48.96893754250.1475800146831390.1498790929197986X-RAY DIFFRACTION90.3882523084
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)
12.151593933010.448984152358-0.2035418737761.039778778890.3752191367941.776450262080.0007612682451340.1576378219110.0481332759382-0.2673200716240.005678874492960.3209693966340.165988938157-0.278992355243-0.0001155251052960.6773559368910.0217713987330.04087937570880.5375766315280.06003007803430.63274020346.674073284790.558399527738.3815535784
21.64621229485-0.252898670723-0.1166204411331.257341526590.5221753956611.046217053710.063268787042-0.07888320668260.002758738046130.299214019044-0.1109960519580.2610305554290.202238596383-0.197359836844-1.10143224928E-50.674900466182-0.0382929309250.1093883829840.4797968051890.02629136278050.61466221041645.457498006593.27128353362.0184682632
31.209166730740.4675375633480.4739513987172.153036761540.474741428792.35005825184-0.02376609416570.0218637839068-0.1893449726540.09694595460710.0511454114064-0.1465293385780.2513867424730.03406575714653.98972029353E-50.6084015588790.06151278661620.08037227240360.4235734764280.04125888808070.5731628488963.675180293683.475680882546.9035771814
40.9158511629360.065699612765-0.2723133057220.5496392468360.2812601176871.26544756454-0.0327961880613-0.001932771002890.2786720893220.1166538672510.338175178014-0.6663035558690.1836807532561.00959162119-0.0001104231772870.8403749596030.101300303901-0.0347619876311.29890013869-0.1257831830491.11407736539108.077560283103.50763380646.4090858681
51.918979990050.5725790533430.07583147065312.289575072380.4260294741541.22521094770.055311546537-0.1859792447820.1802180269490.124155795078-0.00207319021277-0.0614505235064-0.1875376361440.09445869030341.88803012713E-50.6849813706030.02164664286810.04215778120490.434949866910.01584682163370.59700487957868.2959276805117.48453382363.4449020149
60.341476432415-0.170294134612-0.333161360851.35016952190.2260256171880.251480168694-0.09788851858750.0822171677231-0.115601848169-0.02174131969310.018914752806-0.2673375440370.2938568903920.816786267332-1.49146559853E-50.8307774154740.167572543567-0.008199724631131.38061437572-0.05385565310131.12511704843104.99740895699.38919524342.6795168884
71.53525193266-0.239687171331-0.5373991196110.680285816590.32103055341.25975143429-0.0573575640782-0.1203098740750.169671235980.06619670836030.0117084117425-0.1203031090470.01494976449540.456538478166-2.39744625006E-50.604252058354-0.0120971296390.03194814512720.8763847143350.02296336292360.71877534191489.985769631396.683055891128.718752566
81.93367342941-0.01437696252110.4227400780281.13357260487-0.4566912332821.92769842421-0.1660164403230.359416326005-0.112081010196-0.375769220768-0.0286084985043-0.2581401928580.3523993745030.454018577158-7.10639388887E-50.7973432723770.01095776177440.1880266527780.913839398647-0.04499349627660.68940186766489.763048691988.0199187265108.11401073
91.83845928473-0.3313868311590.4144958892041.687760605740.07942804542112.98183251917-0.194882506753-0.130679558408-0.431887687203-0.05887555815240.133325049655-0.131255070320.6192636351470.118930868091.34004167198E-50.7781065037620.003233599895150.1437409333820.605605906184-0.002151071078370.67140371836973.793690596679.4330694734127.54580205
100.917730670974-0.195631736379-0.4010241451490.4231960984390.1233584193731.62795031511-0.1782910452740.6367977695370.128007201955-0.1510464642160.298496174960.4811758740470.423844990631-1.00602141949-9.24292056159E-50.887646908729-0.272461308804-0.05139098139011.297437364690.02932737725160.84982110622730.884875136888.5004174709117.314571698
112.245211631-0.3815235377110.6723060195081.17640190652-0.3621805939882.47924478361-0.1686665357830.3723288362050.417449947711-0.2186055891960.1077872520170.0515239273275-0.183351722831-0.287427655333-2.04778129714E-50.761686874062-0.1323707023030.003669968396930.8402958659970.1106093972440.64337253570763.5398390205102.073460346102.291930551
120.41650142979-0.112149211536-0.4385849506610.09221454092550.243045972190.440608099776-0.4102498067180.485731455468-0.238871783989-0.2443456201470.2531463221880.06655227017510.80628274252-0.788719298490.0001380598061881.07181505462-0.338780050276-0.05109997892681.455949550590.02609363043570.83438928229538.44184517385.8474433833106.098681191
130.509208189320.3538225977750.09573339273690.5269963356590.4352957825580.422469239249-0.2479968418450.3309169758540.03553963277230.178256942726-0.01919935916650.1023023641690.331794895944-0.1853011301330.000114089328160.945344529463-0.21126194868-0.005222904891681.191539611590.09822338664860.92973527337431.129598966186.1451178289125.404150623
140.2183982499730.2493839744730.02673532643640.2847819275570.05906431410830.105902443564-0.671502470709-0.219933780022-0.7007047918540.668130693690.2711058325060.09665920266840.602813222654-1.23780214730.0002265217621391.1584033811-0.1977588643420.2292588567561.30955932062-0.1301249378741.3894321332421.705995428478.2161919625157.424017881
150.0859964207282-0.0648289184241-0.05287616336620.02852289139880.01035981182230.03498169538170.933165872510.235031697334-0.772880992448-0.135544763669-0.37304399031-0.235599460650.723840744421-0.0859669863094-7.20229805354E-51.622459855990.1402551969180.1217427650921.362290712240.07851803381181.14317228418119.4433297581.610948792387.6867884601
160.07029854758330.0439269662433-0.003334801933260.006492523159970.01187473836880.02791297944230.3538892421850.3477175788750.230047431328-0.0181478555106-0.5061623901010.08696404207310.004354442203970.09878243848520.0008853471471961.868322763540.004967771365490.3646925054971.483428804220.0123180721911.08867731601116.63627724384.69300075278.954502163
170.220341705428-0.145069571521-0.001104394182060.3089673669580.29894984980.3833971495430.210801759057-0.0772433263337-0.236185900863-0.77856422339-0.199658828048-0.366023670230.938353441554-0.0142538410613-0.0001072932854411.12538479306-0.1698362212890.2495090985191.354061336550.104775298071.00447995719111.80097457493.009309378988.670602404
180.138493357959-0.001411037486110.0769134814492-0.00470858906503-0.009342531588230.03734255797750.285177079310.434982266772-0.167537930528-0.438160115005-0.39137269822-0.07306269653910.385358703781-0.4611518439787.08672755597E-51.40129517186-0.03834379408630.2684667884041.48836749305-0.07922990789951.02184819415109.79831207790.147924077981.9025197886
190.262655156756-0.02291361467560.1543083794610.2795810667090.06535246404340.127227747372-0.06587620797040.3479127034890.387472739237-0.581122493909-0.174669217625-0.2681351135930.619465301238-0.2910717274210.0001793045105731.21799921424-0.1051598281310.4041540233481.389667092640.06017596726081.07645328733116.80796161291.878756815889.7312106117
200.08448151657420.0662233993939-0.1070271274080.2765881297390.1249944050470.2743844460080.4478026334780.02619186765350.2355116997270.1283898047650.010907163547-1.209531359620.2834051818991.03214239588-0.0005276606945941.7193822360.3370221087180.3561113918072.126169264030.0221232442021.4528107659142.53392404185.49610383373.4382486707
210.0594852176597-0.002563921083930.03875207069140.01714109191040.02880337872290.00665239644186-0.5482214156590.8089612452710.04155505917080.4908149215010.188083056798-0.9051603090820.09891591761710.4163891003980.0006899001157711.655347929560.520690856211-0.01060634231021.993393241630.1405433049171.6883862452148.84156171581.765268475781.2479950749
220.03132662365820.05742636948560.01529566040420.09023732683230.007455955926350.01746002436260.4472719266650.3838725667250.114487841491-0.588526645325-0.25097483084-0.160121081096-0.159561837697-0.050002667705-0.0005155818401951.358026626460.1231361979130.297489473321.831850572580.2023029738731.48760180174143.88029555688.258892188681.2188164997
230.0112447831085-0.008563224474580.01006804514280.013474746435-0.0115606893785-0.004967529216-0.0889903353743-0.281311287605-0.06827971759830.002549624670560.0301509753337-0.460238471654-0.2468773615950.4566251567230.0004890508421941.840543997080.7806324872390.2742903967432.761712065740.0487267544341.77233430176157.87620814582.295457980784.5232854551
240.005207759898680.00764823982061-0.009872368749790.0498915115533-0.0514810296310.0539151767105-0.14403279546-0.01238256938320.3897664690550.256956503593-0.22888434012-0.549882802376-0.198283557237-0.05495597148530.0009421615543271.731911736170.153964470996-0.03911802709582.18907975998-0.359997536791.67627546628150.89051358176.876924720776.0179063488
250.390711961265-0.311433350245-0.02786677291260.2532709312550.1866591629090.768143816364-0.227572773598-0.09958137004520.652536925671-0.0438610607120.0161559016709-0.8030309824050.004153418524060.429702331379-2.54208627339E-60.814559826576-0.04912619477320.2216586385081.38453858736-0.07196789833711.32294430774124.358705643100.102145453102.212308962
260.03911687764910.06204778877660.05949096934660.1533696218330.04277392502640.07327297486180.03451763994450.2863099196520.0342374265482-0.9440103243520.020573449479-0.5018731659290.2580496929591.35975378014-0.0001611044050191.425189400550.05495254251610.4615482254522.222552541650.3362594928531.82907344596153.46610070697.643795592181.1550454462
270.2911317716540.09053605376750.04985441827960.251319335018-0.2020086713220.221627774671-0.270496864734-0.495976091481-0.2714995495760.8429190448980.1570765062-0.2583774379870.6176089138850.314557120799-0.0001403450612181.143547052790.09682827403020.1381106388111.19176089061-0.03858992795230.96637957653120.078870127990.066237930685.8519648441
280.0556399360526-0.02448331801050.0657199800030.132573466182-0.01458612361520.06545618834230.166004956967-0.1559910637340.3492951016840.0408238864493-0.05203190278450.41199459404-0.387748948243-0.0749360195113-0.0007229139453710.7091286778190.03092269477860.2445921223771.07661452406-0.07604123527710.95247547456411.845172652998.875593483480.7485490671
290.09177897023980.108207005874-0.01745574447170.162919442887-0.1624157131530.3556847157760.247718517955-0.0676183849689-0.4367885557880.5707890104110.1420745393140.116479477548-0.2921137031460.1758949150232.38410986051E-50.838695942930.03638202953990.138338795351.03763489127-0.1183579433790.96271060863422.938630331102.2301294180.0477431065
300.006006538692130.004785513317580.01532722226520.02120757803360.005100180573470.07071664924080.205388542788-0.382582486990.1853369788780.3747758873460.0395787863108-0.0649327358840.2342824380790.305027090234-0.000206148983031.30292117879-0.01934410984780.1811638535861.06149427326-0.198982884820.91975449809115.8493817796108.07268023185.7265688564
310.1671594259410.2076827719390.0413450867610.2379580174580.001428302459140.2542969576290.0801194157178-0.592178920158-0.2633334672541.08791246538-0.302649947490.3212077487570.4542755695150.0256943845358-0.0003225008851221.162359276740.0458168985940.1055590624341.14243253729-0.1264168920460.987952639319.778254224497.382307164989.5816833216
320.0921988979994-0.0711665148873-0.06059211911030.1409114863910.07209438277580.09967067380290.0195793490033-0.148324216389-0.04623310022190.6731980710320.0897883625943-0.124509946093-0.0645811233582-0.0847497639837-2.0285198333E-50.7598181177850.01732851569540.1563605428920.917563281696-0.029089616180.84013036429118.477591192893.318530813874.4731588066
330.0229259854834-0.01113314723520.00832149525234-0.000667445695822-0.002900509807650.002364918738610.0275349873925-0.393665017879-0.3683896351970.1205550037570.6155124875130.337876308074-0.197822376878-0.0631972607768-0.000203961439391.293405174810.2065695622710.4724667575251.301176188920.1481954972361.149022738265.5653444956293.714221284497.5223791161
340.0212776295707-0.0265922366604-0.02946869198230.03906260858760.07238181532930.0978341890103-0.395207208470.0339711312419-0.1589743447220.24957400798-0.1872244363550.3393344802680.560418672296-0.230745484986-0.0001509258433340.9065957677450.01045674948130.1711219570391.279423040630.3531774756281.6759229925-17.900304996183.847826159398.4963240967
350.170584655287-0.0076873995781-0.2802143900760.0469664380998-0.01779140803270.434491244241-0.166592601694-0.465355993946-1.49880407429-0.1271276999620.1313213175140.2526068817030.701711567080.150471361971-0.0001298185698580.9524075813570.1448762793210.2681308799341.175512690630.2923967894211.92364377736-12.75718860879.50387185891.6854794335
360.283672596286-0.144630869757-0.1189357357410.24003428222-0.1732124012590.430355542283-0.58260339416-0.979261388482-0.63277846802-0.161900704197-0.2905512062520.7691402318460.50595890166-0.0165216568401-0.001223101911480.7303672679280.04378577331290.290053376871.18151763990.1662580754271.57593767599-10.967155917286.531258118990.4204366892
370.0776276154972-0.107643761991-0.001448580949810.133581103521-0.01724077895390.0359613096269-0.174572949463-0.0541384779898-0.9052830703530.4358508350360.027803374917-0.1053107641081.034379663940.297406954675-1.13081525062E-61.12783213782-0.05609200352880.1906970596611.269838025360.3440966074121.77043226296-16.093711599875.174968370897.0642548527
381.399401804610.3297521916640.5470497867330.3049310237650.214792825960.8321870039120.0375155084810.4410514920850.0233113073987-0.178944643655-0.1117118806560.5784340676060.0227128960993-0.6759998064922.76921322533E-50.6945651849630.0199732853270.09271724693931.0469503348-0.130236172731.051688812517.6801083140595.821226980763.6111916451
390.330538972089-0.122148038202-0.1152491469970.0980085365265-0.1164046315260.51733380065-0.03412342005940.229943595139-0.180418505391-0.291457086311-0.1661764443510.5926441366-0.0302073327633-0.594544746761-0.0003316779606910.668451986211-0.02146090288390.191083632841.09295160266-0.1994374097241.09526317387.6123245487795.697371237968.1215591701
400.407303643314-0.1551363337840.1116985517280.5604712444740.1308466599840.0752481821581-0.49916130884-0.0694044590833-1.227760135430.2968291990110.2139633122430.3410623735130.03587145322620.3889688494689.99803347211E-50.681348634552-0.06646401860420.2141965899671.231095368860.09213082692651.47643690157-18.349872973487.67583964284.8996560285
411.305404690160.1789522576660.5004565229951.25744257459-0.1833124462091.14043147212-0.2832374391920.0306132235168-0.7843023874690.1320751550840.03543053718020.24104884849-0.126628960906-0.432010341991-4.03888250678E-50.7064108725330.0302223076950.1765350336371.131798094250.05065171505071.36330626435-21.86771546393.755064298386.5889232285
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 65 )
2X-RAY DIFFRACTION2chain 'A' and (resid 66 through 317 )
3X-RAY DIFFRACTION3chain 'A' and (resid 318 through 454 )
4X-RAY DIFFRACTION4chain 'B' and (resid 1 through 124 )
5X-RAY DIFFRACTION5chain 'B' and (resid 125 through 360 )
6X-RAY DIFFRACTION6chain 'B' and (resid 361 through 466 )
7X-RAY DIFFRACTION7chain 'C' and (resid 1 through 81 )
8X-RAY DIFFRACTION8chain 'C' and (resid 82 through 296 )
9X-RAY DIFFRACTION9chain 'C' and (resid 297 through 453 )
10X-RAY DIFFRACTION10chain 'D' and (resid 1 through 156 )
11X-RAY DIFFRACTION11chain 'D' and (resid 157 through 339 )
12X-RAY DIFFRACTION12chain 'D' and (resid 340 through 393 )
13X-RAY DIFFRACTION13chain 'D' and (resid 394 through 438 )
14X-RAY DIFFRACTION14chain 'D' and (resid 439 through 471 )
15X-RAY DIFFRACTION15chain 'E' and (resid 1 through 12 )
16X-RAY DIFFRACTION16chain 'E' and (resid 13 through 25 )
17X-RAY DIFFRACTION17chain 'E' and (resid 26 through 60 )
18X-RAY DIFFRACTION18chain 'E' and (resid 61 through 82 )
19X-RAY DIFFRACTION19chain 'E' and (resid 83 through 112 )
20X-RAY DIFFRACTION20chain 'E' and (resid 113 through 134 )
21X-RAY DIFFRACTION21chain 'E' and (resid 140 through 165 )
22X-RAY DIFFRACTION22chain 'E' and (resid 166 through 180 )
23X-RAY DIFFRACTION23chain 'E' and (resid 181 through 199 )
24X-RAY DIFFRACTION24chain 'E' and (resid 200 through 219 )
25X-RAY DIFFRACTION25chain 'F' and (resid 1 through 102 )
26X-RAY DIFFRACTION26chain 'F' and (resid 103 through 214 )
27X-RAY DIFFRACTION27chain 'H' and (resid 1 through 32 )
28X-RAY DIFFRACTION28chain 'H' and (resid 33 through 43 )
29X-RAY DIFFRACTION29chain 'H' and (resid 44 through 60 )
30X-RAY DIFFRACTION30chain 'H' and (resid 61 through 68 )
31X-RAY DIFFRACTION31chain 'H' and (resid 69 through 91 )
32X-RAY DIFFRACTION32chain 'H' and (resid 92 through 112 )
33X-RAY DIFFRACTION33chain 'H' and (resid 113 through 122 )
34X-RAY DIFFRACTION34chain 'H' and (resid 123 through 134 )
35X-RAY DIFFRACTION35chain 'H' and (resid 138 through 168 )
36X-RAY DIFFRACTION36chain 'H' and (resid 169 through 190 )
37X-RAY DIFFRACTION37chain 'H' and (resid 191 through 219 )
38X-RAY DIFFRACTION38chain 'L' and (resid 1 through 75 )
39X-RAY DIFFRACTION39chain 'L' and (resid 76 through 102 )
40X-RAY DIFFRACTION40chain 'L' and (resid 103 through 128 )
41X-RAY DIFFRACTION41chain 'L' and (resid 129 through 214 )

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