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- PDB-7uko: Integrin alaphIIBbeta3 complex with sibrafiban (Mn) -

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Basic information

Entry
Database: PDB / ID: 7uko
TitleIntegrin alaphIIBbeta3 complex with sibrafiban (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 / 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
: / sibrafiban (active form) / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.604 Å
AuthorsLin, F.-Y. / Zhu, J. / Zhu, J. / Springer, T.A.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Heart, Lung, and Blood Institute (NIH/NHLBI)HL-103526 United States
CitationJournal: Cell / Year: 2022
Title: A general chemical principle for creating closure-stabilizing integrin inhibitors.
Authors: Lin, F.Y. / Li, J. / Xie, Y. / Zhu, J. / Huong Nguyen, T.T. / Zhang, Y. / Zhu, J. / Springer, T.A.
History
DepositionApr 1, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 17, 2022Provider: repository / Type: Initial release
Revision 1.1Mar 8, 2023Group: Database references / Category: citation / citation_author
Item: _citation.journal_abbrev / _citation.journal_id_CSD ..._citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2Oct 25, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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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)302,46038
Polymers297,4068
Non-polymers5,05430
Water12,917717
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)151,43320
Polymers148,7034
Non-polymers2,73016
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)151,02618
Polymers148,7034
Non-polymers2,32314
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)258.388, 144.599, 104.854
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number18
Space group name H-MP21212
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: obtained synthetically
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: obtained synthetically
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: obtained synthetically
DescriptorTypeProgram
DManpa1-3DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1122h-1a_1-5]/1-1-2-3/a4-b1_b4-c1_c3-d1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}}}}LINUCSPDB-CARE
#12: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


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, 741 molecules

#8: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 5 / 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-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#11: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 6 / Source method: isolated from a natural source / Formula: Mn
#13: Chemical ChemComp-XQS / sibrafiban (active form) / ({1-[N-(4-carbamimidoylbenzene-1-carbonyl)-L-alanyl]piperidin-4-yl}oxy)acetic acid / Ro-44-3888


Mass: 376.407 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: C18H24N4O5 / Feature type: SUBJECT OF INVESTIGATION / Comment: inhibitor*YM
#14: Chemical ChemComp-CL / CHLORIDE ION


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


Mass: 18.015 Da / Num. of mol.: 717 / 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: 3.29 Å3/Da / Density % sol: 62.65 %
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: Oct 25, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.5→50 Å / Num. obs: 135279 / % possible obs: 99.3 % / Redundancy: 4.6 % / Biso Wilson estimate: 70.6181325213 Å2 / CC1/2: 0.233 / Net I/σ(I): 6.74
Reflection shellResolution: 2.5→2.56 Å / Num. unique obs: 9924 / CC1/2: 0.11

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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: 2.604→49.287 Å / SU ML: 0.37 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 25.74 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2388 1998 1.67 %
Rwork0.2141 117876 -
obs0.2145 119874 99.3 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 178.6 Å2 / Biso mean: 67.2307 Å2 / Biso min: 24.49 Å2
Refinement stepCycle: final / Resolution: 2.604→49.287 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20715 0 301 717 21733
Biso mean--64.11 47.96 -
Num. residues----2702
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00721714
X-RAY DIFFRACTIONf_angle_d0.60329479
X-RAY DIFFRACTIONf_chiral_restr0.0443280
X-RAY DIFFRACTIONf_plane_restr0.0043821
X-RAY DIFFRACTIONf_dihedral_angle_d12.65112936
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
2.6042-2.66930.38191380.3406812297
2.6693-2.74140.33471410.32558345100
2.7414-2.82210.34051430.32478402100
2.8221-2.91320.3051430.29918383100
2.9132-3.01730.29081430.28078421100
3.0173-3.13810.2581410.25698406100
3.1381-3.28090.29131430.24958398100
3.2809-3.45380.27821430.23418418100
3.4538-3.67010.22891440.20218440100
3.6701-3.95340.21541420.19458444100
3.9534-4.3510.20041450.17328481100
4.351-4.98010.18971430.1597849499
4.9801-6.27240.19121450.1892849099
6.2724-49.2870.2191440.181863297
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)
10.7384-0.39470.3531.20550.02531.14240.01560.1594-0.0423-0.08180.03430.21970.2134-0.32720.00030.35910.00740.0470.23620.04650.32249.246286.771738.2865
20.55320.41420.04030.77490.16240.5760.18730.11690.4191-0.22410.01140.1558-0.3663-0.2017-0.00070.33840.04970.03110.3650.0160.469137.256699.957145.8032
31.6760.03640.07171.2819-0.20621.00150.0859-0.07220.06720.2317-0.150.34720.1468-0.23320.00220.3414-0.01960.12440.2171-0.01610.377638.808696.98760.6083
41.5688-0.1689-0.71941.94650.49882.02710.0086-0.1885-0.19460.3548-0.0226-0.00460.42030.096-0.02350.390.01760.03070.11950.05370.26959.51787.135463.9649
51.0730.50370.08871.45160.61361.70140.0020.0529-0.17530.05510.0198-0.03680.29250.041-0.00030.35670.04960.06440.13740.03840.284462.440882.417145.5007
61.31660.4668-0.47680.11180.0881.3935-0.0549-0.0440.23340.08250.5198-0.65390.23461.280.0190.53340.1469-0.0541.3218-0.18640.9005113.4822101.173143.5715
71.58630.47630.19461.92450.49170.93530.038-0.15740.20620.14390.0025-0.1053-0.17690.1246-0.00350.38550.01310.05410.17980.00930.313568.3083117.725163.574
80.2992-0.44930.0581.0580.36570.6507-0.02560.1210.0218-0.05530.0936-0.20520.29940.738100.60570.1326-0.00961.0516-0.07880.8058105.061199.344642.5907
92.27390.3309-0.94291.23040.17880.8934-0.0514-0.1692-0.03160.02670.0157-0.12480.15330.556600.34190.02140.040.5553-0.02630.392787.673594.9238132.2383
102.13950.50980.42510.958-0.46061.5258-0.13670.3534-0.1198-0.3213-0.0303-0.25950.21620.49870.00040.44260.02670.17040.6436-0.01890.428991.781389.4954107.7469
112.058-0.22330.16561.6150.04812.059-0.1909-0.1116-0.3476-0.11580.1109-0.1540.47120.0609-0.00420.4550.01490.1240.33530.01590.362373.839979.5282126.0886
121.14020.1337-0.74560.6602-0.33162.0468-0.16860.57290.0803-0.07110.25250.37240.338-1.1129-0.00430.6044-0.2532-0.03461.01040.01760.545531.056488.4759117.019
132.1325-0.30350.48861.0045-0.55852.406-0.13070.29770.3377-0.15270.09040.011-0.1307-0.2118-0.0120.4578-0.09990.01010.48420.08620.364963.8244102.0302102.0247
140.86650.1998-1.16140.7822-0.0380.8093-0.2920.5139-0.2581-0.0460.17760.09720.5063-0.478500.6618-0.2412-0.01250.9370.04240.589336.146886.265112.9487
150.43170.38960.26960.45310.25090.1224-0.188-0.02550.07450.07110.1906-0.02890.4484-0.4884-00.8624-0.24830.20671.0186-0.19340.997221.751978.7274154.7436
160.0092-0.0292-0.03140.00960.0111-0.00470.59550.2146-0.7472-0.6478-0.4673-0.27970.7207-0.09260.00161.3790.07910.26960.99830.07690.9178119.981981.490187.6867
170.06260.04340.01370.01110.0060.0050.08660.79140.0811-0.547-0.21410.1008-0.27340.4599-0.00011.8589-0.12710.32141.1287-0.02750.8155117.171484.607278.9617
180.2686-0.1580.22770.52260.15790.3260.3043-0.37910.2647-0.9994-0.2826-0.32121.08740.05680.03020.8899-0.21790.28771.05870.05320.7266112.191792.815988.5942
190.0314-0.02620.02030.03170.00210.04920.40550.35180.28-0.262-0.35310.25180.5685-0.62650.00021.1054-0.13380.29051.1743-0.00710.7358111.322695.171380.076
200.7999-0.69220.48120.7265-0.25780.28930.01760.45310.0885-0.701-0.0667-0.24750.9163-0.15360.00051.0749-0.13650.38151.06340.01080.6985115.368289.766788.5618
21-0.00590.013-0.02050.03060.01480.0204-0.0510.5051-0.28920.01260.0871-0.20680.12050.04170.00021.80360.2340.45741.46630.00150.8667128.773286.040473.0071
220.05230.02990.0254-0.00910.01770.02830.4936-0.26050.2081-0.1405-0.1189-0.7395-0.1821.10940.00011.14620.0180.1221.8616-0.19211.6029154.571885.39773.7592
230.00690.01570.01990.04360.0465-0.0113-0.27050.4910.00960.56930.0148-0.9856-0.01610.4628-0.00021.650.28040.05311.89420.11681.3379147.98984.959678.8309
240.0146-0.00270.0188-0.0025-0.0050.01420.3830.14820.2020.07240.594-0.37890.13140.0810.00031.3440.42690.03481.52460.06511.4195151.330976.453485.1816
250.0114-0.0116-0.00560.1191-0.04780.0250.24230.217-0.011-0.0201-0.1331-0.00690.0964-0.0503-0.00031.09040.11410.01291.56460.08021.5513151.911583.569191.3549
260.0106-0.0138-0.04660.01950.03930.11730.57150.0241-0.5361-0.71110.3614-0.081-0.1210.82070.00011.27240.42830.19611.93490.03511.3057145.894988.471679.8922
270.006-0.00380.00130.0039-0.00570.0042-0.03940.13870.09840.07970.0567-0.14670.0107-0.117701.54430.30160.15532.2410.20831.8985165.572878.632385.6266
280.0511-0.01040.0003-0.0020.00040.00060.0528-0.13150.09640.0809-0.2402-0.6198-0.07150.1482-0.00021.74010.85030.04212.5041-0.15441.3687150.863776.54479.2637
290.01250.006-0.00890.008-0.00030.00290.03610.07420.0912-0.0746-0.1463-0.06970.092-0.1491-01.82770.1703-0.04091.7081-0.37531.5172141.432674.189374.1225
300.0003-0.0046-0.00210.0020.0019-0.0002-0.2250.07170.2927-0.031-0.43510.01-0.0508-0.265101.1422-0.02080.08321.4413-0.05031.8882160.522280.016175.5329
310.00750.009-0.02760.0139-0.08170.1086-0.1744-0.0017-0.0594-0.19690.1973-1.0742-0.21030.6183-0.00260.5218-0.06780.11421.1920.03651.3477131.3559104.0224100.8222
320.0867-0.05860.14780.2186-0.1740.1545-0.38180.10310.7494-0.0158-0.251-0.67310.28280.4126-0.00090.4644-0.10530.1160.9961-0.00870.9833121.5742104.4304101.1061
330.5193-0.30990.18190.230.07820.531-0.0607-0.2290.46930.0957-0.2156-0.73290.11650.5065-0.00040.5918-0.02550.1991.0584-0.06760.9604123.527197.5969102.822
340.7137-0.07180.05960.5085-0.44810.491-0.06540.25050.1886-0.2556-0.3264-0.0950.24430.5969-0.09680.31090.0440.36051.77360.23381.56146.774198.701199.9757
350.02110.0545-0.04490.3089-0.02890.15370.29290.401-0.4487-0.9828-0.1586-0.10560.21280.07590.02981.53880.56020.66642.15040.22671.7067157.15389.861972.6969
360.0142-0.0083-0.08340.0843-0.06770.0664-0.08490.25690.1525-0.8080.1475-1.22180.22430.6146-0.00011.53630.00640.39971.53750.38921.5733152.6847101.155682.2757
370.01960.12850.08870.16350.13010.08520.28650.1708-0.3531-0.9504-0.16290.0661-0.45580.27850.00011.0230.00240.20471.42820.28831.4338146.354295.091788.3419
380.06210.1230.09680.11430.12710.1105-0.86560.1438-0.092-0.9464-0.1468-0.0653-0.1503-0.1461-0.04521.53770.07330.6252.17420.40331.3399153.767197.110468.4496
39-0-0.03540.0396-0.03910.00780.0272-0.15470.0255-0.1131-0.3912-0.1228-0.91850.77671.11890.00061.4379-0.11460.45452.0290.15171.988160.8146101.93879.4609
400.1963-0.0657-0.02390.1518-0.18520.1390.0259-0.54660.01450.55810.2595-0.2788-0.33140.4928-0.00010.98150.06810.26910.9597-0.02440.671115.287389.7788.6637
410.0687-0.0481-0.00460.0332-0.03750.0431-0.3153-0.23460.07150.2736-0.3655-0.22860.0846-0.0540.00041.2435-0.00530.02160.8489-0.14540.617220.79691.346288.1237
420.0213-0.0221-0.00790.0255-0.00350.0178-0.19910.0972-0.42030.21240.0734-0.49880.55680.5478-0.00040.68750.1986-0.00620.834-0.0590.745829.954289.428876.5722
430.1059-0.10860.00080.18170.0034-0.00880.3048-0.33490.47020.57290.04330.4232-0.3306-0.2070.00250.4990.08530.23540.847-0.13090.702311.967898.880.4431
440.15050.2089-0.01010.2979-0.00010.3238-0.0146-0.0515-0.07490.85060.11570.14460.02380.1526-0.00040.6-0.01770.15360.6614-0.18870.628121.3332103.542880.3077
450.07010.0660.03180.05950.0301-0.00240.4267-0.2765-0.17860.4906-0.2439-0.22240.56020.24510.00020.84350.0022-0.00830.7876-0.20830.599522.5928101.800287.9881
460.11420.1515-0.04310.1784-0.01380.0401-0.0275-0.5927-0.1790.7618-0.03540.02390.3313-0.0745-0.00020.95090.01740.11910.9658-0.18340.741317.864397.33389.7543
470.2624-0.07380.04450.30780.03330.0703-0.2052-0.2492-0.09570.7730.3529-0.11820.50050.1380.00540.5547-0.02270.15940.6114-0.07240.56918.940893.19973.895
480.0694-0.01040.0278-0.0117-0.0080.0095-0.095-0.5628-0.475-0.29681.0513-0.2144-0.3439-0.27980.02160.96340.16290.47631.07030.06810.72015.6893.830297.3388
490.0639-0.021-0.1392-0.0020.08480.2826-0.8384-0.2367-0.34210.28410.17330.7180.6850.06330.05470.5162-0.04560.2370.94360.4661.5548-17.906884.10198.2785
500.1412-0.0249-0.14580.101-0.06270.1729-0.4151-0.3717-0.3828-0.2311-0.14550.26760.28990.22640.00020.67680.05280.18680.99160.251.3528-18.839582.473391.179
510.22860.16230.31250.9541-0.96572.2601-0.2141-0.0669-1.4899-0.15180.11930.67741.64410.6658-0.20490.65980.17970.14620.94160.19121.7637-8.751578.067790.473
520.0356-0.01880.0840.2144-0.45680.9188-0.6419-0.8154-1.29340.1151-0.17950.54430.630.0575-0.03940.5799-0.02510.37260.8670.16671.5378-12.690685.597290.6509
530.0547-0.03550.02150.0037-0.04340.24410.05850.2802-1.10980.4869-0.1653-0.11570.9550.38950.01470.99380.09990.27491.07230.46231.6048-14.913575.856897.8682
540.47930.23810.38470.32350.15850.616-0.05810.73420.2107-0.34630.00140.552-0.3414-1.0347-0.04350.2922-0.02220.09551.0398-0.35550.86780.020697.454764.671
552.3593-1.0934-0.9667-0.0118-0.07490.0466-0.07730.349-0.51980.0059-0.08590.3830.0611-0.384-0.02810.3927-0.05330.12180.7446-0.16950.77422.993593.61469.3861
561.350.74430.42191.3778-0.04161.1476-0.3155-0.0609-0.89950.00020.01820.3855-0.0865-0.1279-0.00150.38930.04130.18010.83030.02941.0849-21.779193.853986.3295
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 39 )A1 - 39
2X-RAY DIFFRACTION2chain 'A' and (resid 40 through 87 )A40 - 87
3X-RAY DIFFRACTION3chain 'A' and (resid 88 through 216 )A88 - 216
4X-RAY DIFFRACTION4chain 'A' and (resid 217 through 331 )A217 - 331
5X-RAY DIFFRACTION5chain 'A' and (resid 332 through 454 )A332 - 454
6X-RAY DIFFRACTION6chain 'B' and (resid 1 through 111 )B1 - 111
7X-RAY DIFFRACTION7chain 'B' and (resid 112 through 360 )B112 - 360
8X-RAY DIFFRACTION8chain 'B' and (resid 361 through 466 )B361 - 466
9X-RAY DIFFRACTION9chain 'C' and (resid 1 through 67 )C1 - 67
10X-RAY DIFFRACTION10chain 'C' and (resid 68 through 281 )C68 - 281
11X-RAY DIFFRACTION11chain 'C' and (resid 282 through 453 )C282 - 453
12X-RAY DIFFRACTION12chain 'D' and (resid 1 through 156 )D1 - 156
13X-RAY DIFFRACTION13chain 'D' and (resid 157 through 339 )D157 - 339
14X-RAY DIFFRACTION14chain 'D' and (resid 340 through 432 )D340 - 432
15X-RAY DIFFRACTION15chain 'D' and (resid 433 through 471 )D433 - 471
16X-RAY DIFFRACTION16chain 'E' and (resid 1 through 12 )E1 - 12
17X-RAY DIFFRACTION17chain 'E' and (resid 13 through 25 )E13 - 25
18X-RAY DIFFRACTION18chain 'E' and (resid 26 through 60 )E26 - 60
19X-RAY DIFFRACTION19chain 'E' and (resid 61 through 73 )E61 - 73
20X-RAY DIFFRACTION20chain 'E' and (resid 74 through 112 )E74 - 112
21X-RAY DIFFRACTION21chain 'E' and (resid 113 through 122 )E113 - 122
22X-RAY DIFFRACTION22chain 'E' and (resid 123 through 134 )E123 - 134
23X-RAY DIFFRACTION23chain 'E' and (resid 140 through 156 )E140 - 156
24X-RAY DIFFRACTION24chain 'E' and (resid 157 through 165 )E157 - 165
25X-RAY DIFFRACTION25chain 'E' and (resid 166 through 170 )E166 - 170
26X-RAY DIFFRACTION26chain 'E' and (resid 171 through 190 )E171 - 190
27X-RAY DIFFRACTION27chain 'E' and (resid 191 through 199 )E191 - 199
28X-RAY DIFFRACTION28chain 'E' and (resid 200 through 204 )E200 - 204
29X-RAY DIFFRACTION29chain 'E' and (resid 205 through 212 )E205 - 212
30X-RAY DIFFRACTION30chain 'E' and (resid 213 through 219 )E213 - 219
31X-RAY DIFFRACTION31chain 'F' and (resid 1 through 18 )F1 - 18
32X-RAY DIFFRACTION32chain 'F' and (resid 19 through 38 )F19 - 38
33X-RAY DIFFRACTION33chain 'F' and (resid 39 through 102 )F39 - 102
34X-RAY DIFFRACTION34chain 'F' and (resid 103 through 113 )F103 - 113
35X-RAY DIFFRACTION35chain 'F' and (resid 114 through 129 )F114 - 129
36X-RAY DIFFRACTION36chain 'F' and (resid 130 through 155 )F130 - 155
37X-RAY DIFFRACTION37chain 'F' and (resid 156 through 174 )F156 - 174
38X-RAY DIFFRACTION38chain 'F' and (resid 175 through 188 )F175 - 188
39X-RAY DIFFRACTION39chain 'F' and (resid 189 through 214 )F189 - 214
40X-RAY DIFFRACTION40chain 'H' and (resid 1 through 16 )H1 - 16
41X-RAY DIFFRACTION41chain 'H' and (resid 17 through 25 )H17 - 25
42X-RAY DIFFRACTION42chain 'H' and (resid 26 through 32 )H26 - 32
43X-RAY DIFFRACTION43chain 'H' and (resid 33 through 43 )H33 - 43
44X-RAY DIFFRACTION44chain 'H' and (resid 44 through 64 )H44 - 64
45X-RAY DIFFRACTION45chain 'H' and (resid 65 through 73 )H65 - 73
46X-RAY DIFFRACTION46chain 'H' and (resid 74 through 92 )H74 - 92
47X-RAY DIFFRACTION47chain 'H' and (resid 93 through 112 )H93 - 112
48X-RAY DIFFRACTION48chain 'H' and (resid 113 through 122 )H113 - 122
49X-RAY DIFFRACTION49chain 'H' and (resid 123 through 134 )H123 - 134
50X-RAY DIFFRACTION50chain 'H' and (resid 138 through 151 )H138 - 151
51X-RAY DIFFRACTION51chain 'H' and (resid 152 through 171 )H152 - 171
52X-RAY DIFFRACTION52chain 'H' and (resid 172 through 193 )H172 - 193
53X-RAY DIFFRACTION53chain 'H' and (resid 194 through 219 )H194 - 219
54X-RAY DIFFRACTION54chain 'L' and (resid 1 through 18 )L1 - 18
55X-RAY DIFFRACTION55chain 'L' and (resid 19 through 128 )L19 - 128
56X-RAY DIFFRACTION56chain 'L' and (resid 129 through 214 )L129 - 214

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