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- PDB-4z7o: Integrin alphaIIbbeta3 in complex with AGDV peptide -

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Basic information

Entry
Database: PDB / ID: 4z7o
TitleIntegrin alphaIIbbeta3 in complex with AGDV peptide
Components
  • (Monoclonal antibody 10E5 Fab ...) x 2
  • Integrin alpha-IIb
  • Integrin beta-3
  • Tetrapeptide ALA-GLY-ASP-VAL
KeywordsMembrane protein/Immune system / CELL ADHESION / PLATELET AGGREGATION / Membrane protein-Immune system complex
Function / homology
Function and homology information


tube development / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / integrin alphaIIb-beta3 complex / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / maintenance of postsynaptic specialization structure / regulation of extracellular matrix organization ...tube development / regulation of serotonin uptake / positive regulation of adenylate cyclase-inhibiting opioid receptor signaling pathway / alpha9-beta1 integrin-ADAM8 complex / regulation of trophoblast cell migration / integrin alphaIIb-beta3 complex / regulation of postsynaptic neurotransmitter receptor diffusion trapping / 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 / negative regulation of lipoprotein metabolic process / integrin alphav-beta3 complex / glycinergic synapse / alphav-beta3 integrin-PKCalpha complex / fibrinogen binding / alphav-beta3 integrin-HMGB1 complex / blood coagulation, fibrin clot formation / vascular endothelial growth factor receptor 2 binding / negative regulation of lipid transport / : / regulation of release of sequestered calcium ion into cytosol / Elastic fibre formation / mesodermal cell differentiation / cell-substrate junction assembly / angiogenesis involved in wound healing / platelet-derived growth factor receptor binding / alphav-beta3 integrin-IGF-1-IGF1R complex / filopodium membrane / extracellular matrix binding / positive regulation of vascular endothelial growth factor receptor signaling pathway / positive regulation of fibroblast migration / apolipoprotein A-I-mediated signaling pathway / regulation of bone resorption / positive regulation of cell adhesion mediated by integrin / positive regulation of leukocyte migration / apoptotic cell clearance / activation of protein kinase activity / wound healing, spreading of epidermal cells / integrin complex / heterotypic cell-cell adhesion / Molecules associated with elastic fibres / smooth muscle cell migration / positive regulation of cell-matrix adhesion / cell adhesion mediated by integrin / negative chemotaxis / Syndecan interactions / cellular response to insulin-like growth factor stimulus / microvillus membrane / p130Cas linkage to MAPK signaling for integrins / positive regulation of smooth muscle cell migration / regulation of postsynaptic neurotransmitter receptor internalization / protein disulfide isomerase activity / cell-substrate adhesion / positive regulation of osteoblast proliferation / PECAM1 interactions / TGF-beta receptor signaling activates SMADs / GRB2:SOS provides linkage to MAPK signaling for Integrins / lamellipodium membrane / platelet-derived growth factor receptor signaling pathway / fibronectin binding / negative regulation of macrophage derived foam cell differentiation / negative regulation of lipid storage / ECM proteoglycans / positive regulation of bone resorption / positive regulation of T cell migration / Integrin cell surface interactions / negative regulation of endothelial cell apoptotic process / coreceptor activity / cell adhesion molecule binding / cellular response to platelet-derived growth factor stimulus / positive regulation of endothelial cell proliferation / positive regulation of substrate adhesion-dependent cell spreading / positive regulation of endothelial cell migration / Integrin signaling / embryo implantation / substrate adhesion-dependent cell spreading / protein kinase C binding / cell-matrix adhesion / Turbulent (oscillatory, disturbed) flow shear stress activates signaling by PIEZO1 and integrins in endothelial cells / Signal transduction by L1 / response to activity / integrin-mediated signaling pathway / regulation of actin cytoskeleton organization / positive regulation of smooth muscle cell proliferation / wound healing / RUNX1 regulates genes involved in megakaryocyte differentiation and platelet function / Signaling by high-kinase activity BRAF mutants / MAP2K and MAPK activation / cell-cell adhesion / platelet activation / platelet aggregation / VEGFA-VEGFR2 Pathway / ruffle membrane / cellular response to mechanical stimulus / positive regulation of fibroblast proliferation / positive regulation of angiogenesis / positive regulation of peptidyl-tyrosine phosphorylation / Signaling by RAF1 mutants
Similarity search - Function
ligand-binding face of the semaphorins, domain 2 / ntegrin, alpha v. Chain A, domain 3 / ligand-binding face of the semaphorins, domain 2 / Integrin alpha, N-terminal / 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 beta tail domain ...ligand-binding face of the semaphorins, domain 2 / ntegrin, alpha v. Chain A, domain 3 / ligand-binding face of the semaphorins, domain 2 / Integrin alpha, N-terminal / 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 beta tail domain / : / Integrin alpha Ig-like domain 3 / Integrin beta subunit, tail / Integrin beta tail domain superfamily / Integrin_B_tail / Integrins beta chain EGF (I-EGF) domain profile. / Integrin alpha cytoplasmic region / Integrin beta subunit, VWA domain / Integrin beta subunit / Integrin beta N-terminal / Integrin beta chain VWA domain / Integrin plexin domain / Integrins beta chain EGF (I-EGF) domain signature. / Integrin beta subunits (N-terminal portion of extracellular region) / EGF-like domain, extracellular / EGF-like domain / Integrin alpha-2 / Integrin alpha Ig-like domain 1 / von Willebrand factor, type A domain / Integrin alpha chain / Integrin alpha beta-propellor / Integrin alpha chain, C-terminal cytoplasmic region, conserved site / : / Integrin alpha Ig-like domain 2 / Integrins alpha chain signature. / FG-GAP repeat profile. / Integrin alpha (beta-propellor repeats). / FG-GAP repeat / FG-GAP repeat / Integrin 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 1. / EGF-like domain signature 2. / 7 Propeller / Methylamine Dehydrogenase; Chain H / Immunoglobulins / Immunoglobulin-like / Sandwich / Rossmann fold / 2-Layer Sandwich / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
: / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.85 Å
AuthorsLin, F.Y. / Zhu, J. / Springer, T.A.
CitationJournal: J.Biol.Chem. / Year: 2016
Title: beta-Subunit Binding Is Sufficient for Ligands to Open the Integrin alpha IIb beta 3 Headpiece.
Authors: Lin, F.Y. / Zhu, J. / Eng, E.T. / Hudson, N.E. / Springer, T.A.
History
DepositionApr 7, 2015Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 27, 2016Provider: repository / Type: Initial release
Revision 1.1Mar 9, 2016Group: Database references
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Database references / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / citation / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / pdbx_struct_oper_list / struct_asym / struct_conn / struct_conn_type / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _citation.journal_id_CSD / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _pdbx_struct_oper_list.symmetry_operation / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_conn_type.id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Oct 30, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI ..._chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag

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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: Monoclonal antibody 10E5 Fab heavy chain
F: Monoclonal antibody 10E5 Fab light chain
H: Monoclonal antibody 10E5 Fab heavy chain
L: Monoclonal antibody 10E5 Fab light chain
G: Tetrapeptide ALA-GLY-ASP-VAL
I: Tetrapeptide ALA-GLY-ASP-VAL
hetero molecules


Theoretical massNumber of molelcules
Total (without water)301,16934
Polymers297,24410
Non-polymers3,92524
Water10,521584
1
A: Integrin alpha-IIb
B: Integrin beta-3
H: Monoclonal antibody 10E5 Fab heavy chain
L: Monoclonal antibody 10E5 Fab light chain
G: Tetrapeptide ALA-GLY-ASP-VAL
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,69617
Polymers148,6225
Non-polymers2,07412
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Integrin alpha-IIb
D: Integrin beta-3
E: Monoclonal antibody 10E5 Fab heavy chain
F: Monoclonal antibody 10E5 Fab light chain
I: Tetrapeptide ALA-GLY-ASP-VAL
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,47317
Polymers148,6225
Non-polymers1,85112
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)259.918, 144.524, 104.650
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212

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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: 49357.805 Da / Num. of mol.: 2 / Fragment: UNP residues 32-486
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: 51804.625 Da / Num. of mol.: 2 / Fragment: UNP residues 29-497
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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Protein/peptide , 1 types, 2 molecules GI

#5: Protein/peptide Tetrapeptide ALA-GLY-ASP-VAL


Mass: 360.363 Da / Num. of mol.: 2 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)

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Antibody , 2 types, 4 molecules EHFL

#3: Antibody Monoclonal 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: Cricetulus griseus (Chinese hamster)
#4: Antibody Monoclonal 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: Cricetulus griseus (Chinese hamster)

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Sugars , 4 types, 6 molecules

#6: 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-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{[(3+1)][a-D-Manp]{}[(6+1)][a-D-Manp]{}}}}}LINUCSPDB-CARE
#7: 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-Glycam 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
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}LINUCSPDB-CARE
#8: 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-Glycam 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
[]{[(4+1)][b-D-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: isolated from a genetically manipulated source
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 , 5 types, 602 molecules

#9: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO4
#10: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#11: Chemical
ChemComp-MN / MANGANESE (II) ION


Mass: 54.938 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Mn
#13: Chemical ChemComp-CL / CHLORIDE ION


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


Mass: 18.015 Da / Num. of mol.: 584 / Source method: isolated from a natural source / Formula: H2O

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Details

Has protein modificationY

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Experimental details

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Experiment

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

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Sample preparation

CrystalDensity Matthews: 3.32 Å3/Da / Density % sol: 62.91 %
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, pH 8.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Dec 15, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.85→50 Å / Num. obs: 92354 / % possible obs: 99.6 % / Redundancy: 3.7 % / Net I/σ(I): 2.68

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Processing

Software
NameVersionClassification
PHENIX(1.10_2142: ???)refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementResolution: 2.85→49.027 Å / SU ML: 0.51 / Cross valid method: FREE R-VALUE / σ(F): 1.33 / Phase error: 31.56 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2566 1966 2.17 %
Rwork0.2232 --
obs0.2239 90699 97.8 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.85→49.027 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20760 0 225 584 21569
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00621635
X-RAY DIFFRACTIONf_angle_d0.55529371
X-RAY DIFFRACTIONf_dihedral_angle_d8.66912890
X-RAY DIFFRACTIONf_chiral_restr0.0433278
X-RAY DIFFRACTIONf_plane_restr0.0033806
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8499-2.92120.41761120.39755041X-RAY DIFFRACTION78
2.9212-3.00020.41651350.38365876X-RAY DIFFRACTION92
3.0002-3.08840.4021400.38516388X-RAY DIFFRACTION99
3.0884-3.18810.39571410.34616395X-RAY DIFFRACTION100
3.1881-3.3020.33541420.31656415X-RAY DIFFRACTION100
3.302-3.43420.30351430.28296406X-RAY DIFFRACTION100
3.4342-3.59050.26491420.26356417X-RAY DIFFRACTION100
3.5905-3.77970.29381430.24746424X-RAY DIFFRACTION100
3.7797-4.01640.2421430.21766486X-RAY DIFFRACTION100
4.0164-4.32630.22541430.18826468X-RAY DIFFRACTION100
4.3263-4.76140.20361440.15976491X-RAY DIFFRACTION100
4.7614-5.44960.17181440.16476520X-RAY DIFFRACTION100
5.4496-6.86290.23741470.20366609X-RAY DIFFRACTION100
6.8629-49.03420.25591470.19816797X-RAY DIFFRACTION99
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
15.5099-1.639-1.78272.77710.13894.2189-0.12930.28270.0689-0.20570.16720.08010.2199-0.3505-0.00690.74870.00410.02390.63930.02690.698148.937488.325938.7782
26.0962-2.7237-3.25028.57925.85524.67210.62590.51070.3045-1.2553-0.70010.4464-1.0149-0.9709-0.15440.92210.0924-0.02790.77290.13090.801540.594295.427339.0308
32.92540.0961-0.11771.39980.15131.78960.1103-0.23510.06850.399-0.13760.32260.1147-0.3360.0320.8036-0.03030.15660.6059-0.01370.768442.375994.895262.802
43.82661.6135-0.64226.34651.38255.95080.2673-0.3186-0.09350.5557-0.1386-0.39670.33270.374-0.1450.70650.09470.04680.47860.09080.594166.63985.595860.182
52.49940.7077-0.1491.86810.3152.9307-0.0577-0.072-0.37140.24010.0225-0.14190.32070.10450.01290.78410.0880.08020.49710.0370.713162.720182.896245.5798
67.0125-1.77462.25035.8088-4.69774.81552.23082.81640.8473-2.8226-3.4051-2.01381.51170.67770.72561.07130.17560.26450.7435-0.00870.879760.000872.887233.0186
77.6895-4.6013-4.33514.89452.98692.6585-0.3507-0.00020.16550.51180.7219-1.20120.65631.7644-0.25791.2170.3751-0.01512.7088-0.16411.7895122.950689.061935.4175
83.0609-2.8515-2.64136.62526.66269.32710.0375-0.4321.0053-0.36450.9239-1.1067-0.63131.4343-1.19021.0969-0.2084-0.03181.6858-0.00051.5354103.7106113.241252.256
92.39820.99760.11173.72140.52932.0840.0963-0.30270.31030.2071-0.0031-0.1197-0.42050.1188-0.08980.85610.02310.08350.5194-0.00570.763568.0224117.824763.3943
107.6062-6.0968-6.78337.61256.10276.004-1.012-0.5583-0.1010.91360.74810.23611.34881.46760.33091.0390.1759-01.28160.10861.373797.5314103.883760.4624
114.980.3584-2.35253.84953.79579.1694-0.12390.06390.12960.03840.0432-0.0930.64090.88910.10070.9720.0542-0.04491.4270.11071.3886100.7373104.268348.2019
123.79082.087-1.62093.9741-2.56433.714-0.1019-0.6206-0.3227-1.1906-0.3009-0.93370.75541.12360.23781.39070.41650.16732.7706-0.03611.4919116.224188.526719.0174
135.72841.2466-2.72285.5966-1.84615.3527-0.0601-0.10160.11920.06060.1309-0.31890.32191.0625-0.06280.81610.08960.04861.0539-0.0160.752688.17294.5747131.7442
143.5310.4623-0.36731.3653-0.37582.7015-0.22240.8693-0.1291-0.4085-0.0899-0.30420.37390.57330.32921.05170.15320.25691.44010.01550.892592.380290.0347107.4822
156.019-2.0431-1.14663.66350.56815.6139-0.16721.0556-0.8752-0.5648-0.06950.05251.4168-0.37340.26981.4368-0.08310.27871.0162-0.23180.962571.749475.7193115.2614
164.084-0.77740.19422.74340.12754.174-0.2215-0.0547-0.8734-0.27620.2176-0.19021.08590.0730.02931.1630.01940.21810.8954-0.11570.932773.104576.2788126.1772
175.2899-0.0616-0.17984.3433-0.81354.6012-0.51790.2448-0.486-0.00910.10890.01780.8727-0.05590.39490.91460.04280.08630.94930.00290.727675.83284.7284132.4602
184.4223-3.20881.62138.5688-4.08446.0212-0.0072-0.3155-0.32440.8051-0.2198-0.33760.38260.34810.23420.81550.02630.15120.9804-0.05410.766882.2285.5692136.8298
197.68911.2031-5.57717.1701-1.57994.1725-0.84760.7972-0.7882-0.28380.28011.24782.0941-1.70770.87491.6892-0.64870.34552.0513-0.12451.717315.931569.3059141.4911
204.08341.253-2.66711.226-1.20563.6447-0.15081.49280.4696-0.24690.3920.4210.3171-1.4256-0.28341.216-0.2532-0.09031.89190.150.973844.593698.3222105.2271
213.85590.25640.22492.1408-0.54164.4439-0.23091.16650.4322-0.47160.27170.0860.0166-0.7994-0.02691.0083-0.1091-0.00261.59990.17550.791660.7631100.5633101.5377
224.57220.4082-1.11892.8166-0.18426.0355-0.50441.1612-0.4202-0.0557-0.12240.1521.1218-0.78310.54551.3582-0.42310.04351.84-0.08321.063733.417484.3047118.6267
239.71492.81523.91349.72924.00142.8445-0.73030.0159-0.27010.5765-0.53360.13152.2165-2.15471.21481.6548-0.24870.29521.65620.01591.406720.428479.1396157.2602
246.26750.76160.33224.8204-4.79634.94440.66140.4854-4.23191.38941.40780.81772.6138-2.5311-1.68091.3396-0.4590.06671.6910.57422.87129.640872.5271159.1869
254.2672-2.20362.23815.97260.10461.4749-0.13260.8066-1.2157-0.9698-0.68840.33811.48091.52880.82621.61520.23190.45941.87810.05571.6952120.801682.638483.8939
262.0852-0.2404-0.90496.84121.76020.791-0.0862.77210.4585-2.6441-0.27540.5720.9742-0.28650.43092.59750.05040.0742.8629-0.19861.1813116.116884.895578.501
275.4748-2.298-0.75072.2412.24873.2350.5970.43960.7234-1.0441-0.5681-0.07510.80280.01370.04751.36730.05420.37382.2690.30361.258112.659893.014987.9964
284.8859-0.5473-1.92713.71440.53484.7928-0.1051.28430.0074-0.7048-0.2955-0.28241.0760.10710.18191.39330.16010.4352.31210.13121.2743115.9689.721485.7789
292.3974-1.6836-1.966.5645-0.08522.4874-0.37440.74380.1209-0.8466-0.0381-1.86070.69610.4370.45841.95730.46690.36343.04580.21872.0499150.015582.579279.9806
302.3255-0.49882.17623.09531.28343.31411.58282.30770.30820.1912-0.6442-0.14470.83391.3631-1.00751.97811.06410.27783.56320.11262.0222151.108281.278979.653
317.2861-1.50672.55814.9357-1.65445.9850.1850.61041.46540.1934-0.8065-1.1908-0.59621.1430.49041.3162-0.06540.29941.92730.23751.907126.9072107.25296.1477
327.2952-3.4141-0.11282.4198-1.18366.38060.04870.05582.56650.6852-0.0908-1.09770.47750.7869-0.01740.92360.0056-0.09162.10820.13012.0024133.7464102.6526106.7312
335.4945-2.62810.96843.2705-0.03132.2996-0.2402-0.25120.84940.14130.0056-0.84830.26880.86290.27311.1689-0.01780.24752.22580.12381.3891122.792198.6756102.4199
344.67060.8629-4.30350.2208-0.85774.0403-0.670.6040.6243-0.3938-1.0144-0.39790.53442.44561.3281.24060.33120.34533.83430.2472.1269150.735597.259894.9214
353.16040.0993-0.03054.4030.90134.04540.23370.90920.2267-0.9757-0.2152-0.44-0.39212.2039-0.13252.08690.31910.56723.16990.4212.0937152.416997.738778.7008
361.42041.1836-0.79881.47470.41444.01180.06821.20880.101-0.87770.379-0.9929-0.2820.6132-0.39481.65350.06170.64913.73610.4512.4767156.460998.503180.1195
378.8291-3.8024-5.96312.50323.23768.9208-0.4446-0.9331-0.18331.28950.3664-0.0541.34350.4170.35461.4628-0.04950.20391.54090.01941.170119.368889.910285.8022
384.02812.97522.19574.4218-0.30243.8761-0.0723-0.77240.73940.28540.15270.4312-0.24490.0535-0.13080.95690.03810.1751.197-0.15411.095918.0113101.729980.0463
399.2424-0.19-3.87542.2074-0.64454.54580.0592-0.97050.17430.94960.09250.4381-0.1128-0.3056-0.14771.0660.03080.26471.2588-0.03641.005117.361896.062683.3068
408.55871.64772.93764.09772.84955.2709-0.0462-1.1426-1.77290.74740.07210.68130.8805-0.0098-0.00261.32070.04780.22941.51130.57682.2243-17.41283.897594.1014
419.37097.55643.96046.47412.02034.8653-0.2169-0.1389-2.84080.12830.3952-0.6430.7110.6057-0.27621.00310.2450.30241.63520.22612.5531-8.68882.706689.8095
425.28752.08892.04180.96681.7956.65020.295-0.2148-2.41120.2924-0.07140.00211.4916-0.3743-0.23821.4433-0.0060.1881.49920.6252.9166-16.037877.631593.5091
435.29962.84950.68566.83360.61061.0255-0.07020.80011.24140.0106-0.19551.98920.0104-0.76440.15390.91340.0640.17191.63-0.25621.67312.082100.203963.2242
445.49830.5199-0.68453.90540.18563.5344-0.08590.4685-0.6128-0.0873-0.1130.75990.2321-0.90720.25660.8388-0.0750.09271.2758-0.17471.148912.000994.076963.2313
456.60962.451.33175.23621.38293.6421-0.06150.1952-0.27860.1393-0.25041.15210.3-1.18860.35670.832-0.02410.16171.4781-0.14211.34976.015595.187166.5149
464.4889-0.11691.05031.75971.78894.8353-0.3971-0.087-1.5310.26980.05490.41030.61230.19350.44820.9687-0.00540.23591.50370.13762.0041-20.145689.281883.8499
476.6583-1.7693-0.15481.66060.7834.4468-0.1295-1.1536-1.7664-0.36650.46820.1912-0.4910.5233-0.20150.8631-0.09760.18881.37490.38081.7642-17.771394.450784.3208
484.82160.9378-0.58083.16052.18356.0317-0.008-0.4472-0.94290.5693-0.35130.84830.1995-1.59760.4071.00850.09650.33811.69550.18621.8995-29.076295.280588.9322
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(chain A and resid 1:44)
2X-RAY DIFFRACTION2(chain A and resid 45:73)
3X-RAY DIFFRACTION3(chain A and resid 74:274)
4X-RAY DIFFRACTION4(chain A and resid 275:334)
5X-RAY DIFFRACTION5(chain A and resid 335:448)
6X-RAY DIFFRACTION6(chain A and resid 449:454)
7X-RAY DIFFRACTION7(chain B and resid 3:62)
8X-RAY DIFFRACTION8(chain B and resid 63:108)
9X-RAY DIFFRACTION9(chain B and resid 109:349)
10X-RAY DIFFRACTION10(chain B and resid 350:390)
11X-RAY DIFFRACTION11(chain B and resid 391:432)
12X-RAY DIFFRACTION12(chain B and resid 433:466)
13X-RAY DIFFRACTION13(chain C and resid 1:68)
14X-RAY DIFFRACTION14(chain C and resid 69:274)
15X-RAY DIFFRACTION15(chain C and resid 275:334)
16X-RAY DIFFRACTION16(chain C and resid 335:399)
17X-RAY DIFFRACTION17(chain C and resid 400:428)
18X-RAY DIFFRACTION18(chain C and resid 429:453)
19X-RAY DIFFRACTION19(chain D and resid 3:50)
20X-RAY DIFFRACTION20(chain D and resid 51:176)
21X-RAY DIFFRACTION21(chain D and resid 177:353)
22X-RAY DIFFRACTION22(chain D and resid 354:440)
23X-RAY DIFFRACTION23(chain D and resid 441:465)
24X-RAY DIFFRACTION24(chain D and resid 466:471)
25X-RAY DIFFRACTION25(chain E and resid 1:15)
26X-RAY DIFFRACTION26(chain E and resid 16:22)
27X-RAY DIFFRACTION27(chain E and resid 23:64)
28X-RAY DIFFRACTION28(chain E and resid 65:119)
29X-RAY DIFFRACTION29(chain E and resid 120:170)
30X-RAY DIFFRACTION30(chain E and resid 171:219)
31X-RAY DIFFRACTION31(chain F and resid 1:11)
32X-RAY DIFFRACTION32(chain F and resid 12:24)
33X-RAY DIFFRACTION33(chain F and resid 25:102)
34X-RAY DIFFRACTION34(chain F and resid 103:118)
35X-RAY DIFFRACTION35(chain F and resid 119:164)
36X-RAY DIFFRACTION36(chain F and resid 165:214)
37X-RAY DIFFRACTION37(chain H and resid 1:31)
38X-RAY DIFFRACTION38(chain H and resid 32:64)
39X-RAY DIFFRACTION39(chain H and resid 65:120)
40X-RAY DIFFRACTION40(chain H and resid 121:151)
41X-RAY DIFFRACTION41(chain H and resid 152:179)
42X-RAY DIFFRACTION42(chain H and resid 180:219)
43X-RAY DIFFRACTION43(chain L and resid 1:27)
44X-RAY DIFFRACTION44(chain L and resid 28:71)
45X-RAY DIFFRACTION45(chain L and resid 72:106)
46X-RAY DIFFRACTION46(chain L and resid 107:145)
47X-RAY DIFFRACTION47(chain L and resid 146:182)
48X-RAY DIFFRACTION48(chain L and resid 183:214)

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