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- PDB-4z7q: Integrin alphaIIbbeta3 in complex with AGDV-NH2 peptide -

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Basic information

Entry
Database: PDB / ID: 4z7q
TitleIntegrin alphaIIbbeta3 in complex with AGDV-NH2 peptide
Components
  • (Monoclonal antibody 10E5 ...) x 2
  • Integrin alpha-IIb
  • Integrin beta-3Integrin beta 3
  • Tetrapeptide AGDV-NH2
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 / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / maintenance of postsynaptic specialization structure / positive regulation of glomerular mesangial cell proliferation / 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 / regulation of postsynaptic neurotransmitter receptor diffusion trapping / alphav-beta3 integrin-vitronectin complex / maintenance of postsynaptic specialization structure / positive regulation of glomerular mesangial cell proliferation / regulation of extracellular matrix organization / platelet alpha granule membrane / 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 / cell-substrate junction assembly / regulation of release of sequestered calcium ion into cytosol / mesodermal cell differentiation / alphav-beta3 integrin-IGF-1-IGF1R complex / angiogenesis involved in wound healing / 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 / wound healing, spreading of epidermal cells / regulation of bone resorption / apoptotic cell clearance / heterotypic cell-cell adhesion / integrin complex / positive regulation of cell adhesion mediated by integrin / Molecules associated with elastic fibres / cellular response to insulin-like growth factor stimulus / positive regulation of leukocyte migration / positive regulation of cell-matrix adhesion / cell adhesion mediated by integrin / 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 / protein disulfide isomerase activity / cell-substrate adhesion / 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 / cell-matrix adhesion / Integrin signaling / substrate adhesion-dependent cell spreading / protein kinase C binding / response to activity / positive regulation of endothelial cell migration / 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 / wound healing / MAP2K and MAPK activation / cell-cell adhesion / platelet aggregation / ruffle membrane / platelet activation / 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
ligand-binding face of the semaphorins, domain 2 / ntegrin, alpha v. Chain A, domain 3 / Integrin alpha, N-terminal / ligand-binding face of the semaphorins, domain 2 / 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 / : ...ligand-binding face of the semaphorins, domain 2 / ntegrin, alpha v. Chain A, domain 3 / Integrin alpha, N-terminal / ligand-binding face of the semaphorins, domain 2 / 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 / von Willebrand factor, type A domain / : / 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 / 7 Propeller / Methylamine Dehydrogenase; Chain H / von Willebrand factor A-like domain superfamily / EGF-like domain signature 2. / EGF-like domain signature 1. / Immunoglobulins / Immunoglobulin-like / Sandwich / Rossmann fold / 2-Layer Sandwich / 3-Layer(aba) Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
alpha-D-mannopyranose / : / Integrin beta-3 / Integrin alpha-IIb
Similarity search - Component
Biological speciesHomo sapiens (human)
Mus musculus (house mouse)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.7 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 1.0Dec 16, 2015Provider: repository / Type: Initial release
Revision 1.1Mar 9, 2016Group: Database references
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / 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 / pdbx_struct_special_symmetry / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_close_contact / 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.occupancy / _atom_site.pdbx_formal_charge / _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 / _pdbx_struct_special_symmetry.label_asym_id / _pdbx_validate_close_contact.auth_asym_id_1 / _pdbx_validate_close_contact.auth_asym_id_2 / _pdbx_validate_close_contact.auth_atom_id_1 / _pdbx_validate_close_contact.auth_atom_id_2 / _pdbx_validate_close_contact.auth_comp_id_1 / _pdbx_validate_close_contact.auth_comp_id_2 / _pdbx_validate_close_contact.auth_seq_id_1 / _pdbx_validate_close_contact.auth_seq_id_2 / _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

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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 heavy chain
F: Monoclonal antibody 10E5 light chain
H: Monoclonal antibody 10E5 heavy chain
L: Monoclonal antibody 10E5 light chain
G: Tetrapeptide AGDV-NH2
I: Tetrapeptide AGDV-NH2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)301,40140
Polymers296,98210
Non-polymers4,41930
Water17,853991
1
A: Integrin alpha-IIb
B: Integrin beta-3
H: Monoclonal antibody 10E5 heavy chain
L: Monoclonal antibody 10E5 light chain
G: Tetrapeptide AGDV-NH2
I: Tetrapeptide AGDV-NH2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)151,20721
Polymers148,8496
Non-polymers2,35815
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
C: Integrin alpha-IIb
D: Integrin beta-3
E: Monoclonal antibody 10E5 heavy chain
F: Monoclonal antibody 10E5 light chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)150,19319
Polymers148,1324
Non-polymers2,06115
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)259.440, 144.240, 104.500
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212
Components on special symmetry positions
IDModelComponents
11H-315-

HOH

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Components

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Protein , 2 types, 4 molecules ACBD

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


Mass: 49228.625 Da / Num. of mol.: 2 / 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 / Integrin beta 3 / Platelet membrane glycoprotein IIIa / GPIIIa


Mass: 51958.789 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 AGDV-NH2


Mass: 358.371 Da / Num. of mol.: 2 / Source method: obtained synthetically / Details: AGDV-NH2 / Source: (synth.) Homo sapiens (human)

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Antibody , 2 types, 4 molecules EHFL

#3: Antibody Monoclonal antibody 10E5 heavy chain


Mass: 23612.305 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 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 , 5 types, 7 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 beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}LINUCSPDB-CARE
#13: Sugar ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-Acetylglucosamine


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
#14: Sugar ChemComp-MAN / alpha-D-mannopyranose / Mannose


Type: D-saccharide, alpha linking / Mass: 180.156 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C6H12O6
IdentifierTypeProgram
DManpaCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
a-D-mannopyranoseCOMMON NAMEGMML 1.0
a-D-ManpIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
ManSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 6 types, 1014 molecules

#9: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#10: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO4
#11: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


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


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


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


Mass: 18.015 Da / Num. of mol.: 991 / Source method: isolated from a natural source / Formula: H2O

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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: 62.7 %
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-D / Wavelength: 1 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Mar 14, 2013
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.7→50 Å / Num. obs: 107768 / % possible obs: 99.6 % / Redundancy: 2.2 % / Net I/σ(I): 6.02

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Processing

Software
NameVersionClassification
PHENIX1.9_1692refinement
XDSdata reduction
XDSdata scaling
PHASERphasing
RefinementResolution: 2.7→48.94 Å / SU ML: 0.36 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 24.57 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.236 1078 1 %
Rwork0.188 --
obs0.188 107750 99.5 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.7→48.94 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20765 0 251 991 22007
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00421749
X-RAY DIFFRACTIONf_angle_d0.64629419
X-RAY DIFFRACTIONf_dihedral_angle_d10.657831
X-RAY DIFFRACTIONf_chiral_restr0.0283273
X-RAY DIFFRACTIONf_plane_restr0.0033824
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.7-2.82280.33411330.320113229X-RAY DIFFRACTION100
2.8228-2.97160.34491340.290613225X-RAY DIFFRACTION100
2.9716-3.15780.29271340.264913253X-RAY DIFFRACTION100
3.1578-3.40150.29611340.229913235X-RAY DIFFRACTION100
3.4015-3.74370.25861340.19613282X-RAY DIFFRACTION99
3.7437-4.28520.18271340.159813212X-RAY DIFFRACTION99
4.2852-5.39780.20811350.135513401X-RAY DIFFRACTION99
5.3978-48.94630.20621400.166713835X-RAY DIFFRACTION100
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)
17.2738-1.4802-1.87554.76571.44285.1391-0.1730.3757-0.0186-0.36780.17770.13040.2345-0.2406-0.02640.3372-0.0301-0.01380.28460.05820.258948.894288.066938.77
25.1458-0.168-1.17965.06974.35275.43830.4110.23930.3317-1.1209-0.60180.537-0.9583-0.6170.12870.55480.1327-0.02570.4910.09440.370940.5595.37438.8818
32.5861-0.11380.14491.04990.21921.10360.0433-0.1659-0.02530.2973-0.10220.28960.0687-0.24650.06260.4617-0.0380.11850.39680.01040.397742.229294.780162.5452
42.38641.57950.05597.40440.535.29040.085-0.1103-0.1950.43920.026-0.36590.27590.1422-0.06310.34880.08680.0110.2780.05790.306866.480585.60560.1531
52.26530.4939-0.1051.81520.32472.3766-0.1066-0.1348-0.35560.14860.1388-0.16450.2718-0.0105-0.03440.44430.1040.05250.31290.0460.317162.678582.924945.5832
66.0935-5.41756.25854.8775-5.48946.50431.07672.21930.9541-1.4685-2.0337-2.32991.42360.43720.49850.75380.12750.13830.32770.03490.633360.076972.865833.1655
79.2724-3.2771-3.53392.57241.39034.1569-0.54690.2204-0.62490.12540.2443-1.0490.82552.45030.18270.93570.4229-0.04812.1326-0.17711.4148122.859789.095835.6764
84.3445-1.0397-2.53829.32917.23759.05110.1392-0.44881.14660.28180.8332-1.0199-0.15771.1855-1.07240.5204-0.10680.01771.1091-0.13550.9394103.506113.304652.3917
92.52360.7410.32782.75420.55261.25310.0802-0.29640.320.2198-0.0014-0.1507-0.35110.0531-0.06960.5285-0.01330.05590.3076-0.0020.413667.8109117.988363.5025
107.3117-5.2275-6.4697.38886.02237.6336-0.2573-0.0755-0.15180.57570.4128-0.061.21051.0121-0.09360.67230.0948-0.10240.8103-0.0070.905797.2821103.941760.5564
113.7860.1193-1.43755.05275.54399.3592-0.05310.14080.01520.51730.0691-0.29690.99020.5913-0.00910.66570.1163-0.15470.901-0.03030.8859100.5001104.325348.2377
122.48783.006-0.93336.0948-4.22514.8013-0.3579-1.5707-0.6254-0.76060.2203-1.00870.03571.6830.09460.86090.11960.17541.9794-0.19411.0803116.289488.472719.2271
137.09060.394-2.09623.3737-0.14056.1077-0.0397-0.2289-0.0430.0092-0.0673-0.46020.09511.29760.15310.42570.00410.06280.6842-0.09220.378687.948794.5243131.805
142.89430.30590.20080.99930.10621.3361-0.09880.6674-0.0299-0.3778-0.0277-0.26620.17290.62120.14020.61290.03630.18490.8998-0.00650.510792.376589.6973107.4968
154.97-2.444-0.41625.50950.24985.7364-0.08480.5994-0.8177-0.48930.00110.10220.90280.00990.10810.772-0.08930.17640.5077-0.11660.525471.731175.538115.3055
163.9696-0.46692.40653.77550.0373.6741-0.2506-0.1545-0.6153-0.02460.3043-0.17510.7138-0.04990.00220.65260.03820.20910.4729-0.02850.470373.108176.3126.1439
178.3371-0.34650.85246.30880.09076.2393-0.37450.4151-0.57090.25760.2141-0.2750.6995-0.10390.15180.4330.03570.08190.5150.01340.342175.750284.7978132.3587
186.7859-4.61773.49646.483-7.03128.6929-0.2841-0.9-0.03061.08840.2665-0.068-0.1908-0.0678-0.18730.57960.02830.0960.7471-0.08820.397182.176885.699136.7016
197.81223.7259-3.91916.3818-1.64464.2736-1.17150.3314-1.3317-0.3748-0.26790.89871.9138-1.25491.25361.3149-0.68960.28871.598-0.22841.18715.950768.8586141.1402
203.05721.1876-1.54281.5094-1.06912.9162-0.06350.79150.5509-0.20840.27450.42180.1526-0.9832-0.19410.7325-0.1758-0.06240.98420.07030.488144.564697.9408104.9548
212.7429-0.00341.30860.92470.14183.9924-0.13090.4960.2376-0.34790.08920.0073-0.1351-0.25910.01870.56-0.11040.02270.74110.10190.414760.8319100.3359101.3021
225.6910.2032-3.48052.1843-1.01032.7442-0.36630.3671-0.3725-0.1479-0.04180.03210.6706-0.34440.46510.8188-0.3037-0.03710.90740.07890.608533.371484.0688118.3769
234.91044.81435.09085.80714.21085.8347-0.4191-0.5744-0.3670.092-0.29620.45190.9013-1.4720.70640.8967-0.23930.27931.3564-0.14790.893320.352178.9031156.972
242.17622.29892.08522.49912.24242.0232-0.30782.1566-3.85190.25080.40883.14792.6186-2.99250.00411.8615-0.31480.02311.5153-0.04292.634629.801172.324158.6919
256.5677-2.7915-1.12365.5183.30012.0311-0.75340.4574-0.6845-1.7266-0.3348-0.81553.38172.1681.2061.45110.25960.22721.1001-0.06980.9692121.072682.553984.0723
265.12073.2544-4.0669.12250.52494.64320.660.6464-0.0082-1.128-1.7035-0.0478-0.0211.11240.9931.82380.11590.27031.8602-0.26480.9565116.378184.811578.5268
275.428-3.48822.59014.74651.99166.5850.2638-0.12110.2071-0.9756-0.5007-0.16191.05040.11340.20091.0268-0.14850.33271.3217-0.00110.7528112.726692.695188.0129
283.545-0.9337-2.44252.12752.68168.18680.11841.18020.0011-0.7176-0.3881-0.38110.9267-0.39940.1541.1970.0410.47281.5782-0.00660.8566116.085989.545185.8281
294.22170.12991.66333.57872.70892.53480.24471.10080.0921-0.7-0.2219-1.2763-0.16550.781-0.00441.44260.22330.36171.66610.36461.499150.304783.113579.767
301.962-0.4711-1.52673.86782.66252.81120.69851.017-0.4532-0.3886-0.5437-0.94711.21651.3068-0.111.58260.63270.39462.29960.07571.6142152.373182.135379.706
316.104-5.11627.34544.3687-5.94819.4072-1.04271.25161.0169-0.35830.0163-2.0182-0.05960.45960.93090.9666-0.20620.2230.99560.2141.4784126.9011107.011295.9895
321.0782-1.40942.69882.6769-3.05827.07990.54360.58671.67620.2727-0.7993-0.50570.68090.47530.04370.6178-0.12520.02062.03360.20921.293133.6846102.57106.6447
334.4396-0.25320.94582.4849-0.62353.8302-0.23160.36440.4714-0.0511-0.2265-0.83640.07121.17580.40720.6086-0.13260.2091.48330.09260.9947122.775398.5022102.3556
341.9537-2.1549-0.21353.81180.41520.0459-0.0210.58690.2036-1.1352-1.126-0.84610.56780.81321.00810.95860.26580.50872.80360.33491.8728150.820497.555195.0302
352.18181.3836-0.15531.2999-0.72093.6060.40430.23610.4392-0.74610.3706-0.1174-0.55810.5957-0.84071.5470.25150.70391.85010.31341.6788152.388998.161178.8582
365.22291.3601-3.03211.22930.16554.60680.0620.2489-0.5487-0.8042-0.2352-1.2081-0.32711.62040.18821.31090.02430.53942.02680.53981.9904156.426698.743780.0273
375.058-5.6661-5.29216.59695.92025.562-0.9353-1.8589-0.23511.83370.81150.74922.160.3796-0.00591.14930.13080.19761.30040.10860.780119.575689.85585.4862
383.62353.16753.5117.06420.18736.80910.0087-0.28620.31820.3695-0.02670.5615-0.4827-0.3033-0.06640.54790.10090.1950.6478-0.01520.488518.0444101.677679.7694
397.04930.6769-4.1482.0991-0.20972.6296-0.2127-1.17930.04891.07530.07590.37010.36680.15890.07350.7580.05630.14860.8107-0.0890.558617.414496.013583.0659
406.39685.3615.66484.45624.81045.020.2406-1.0304-1.98030.8039-0.20310.54870.97620.2246-0.05070.97120.06710.18861.23890.37861.8686-17.084983.854994.3397
417.585.01594.53086.31251.074.0087-0.3956-0.9884-2.45660.03880.44530.33950.63970.1377-0.03470.64080.2660.37231.39310.41292.1743-8.483982.59889.934
423.2755-0.3915-0.65360.21220.95985.3642-0.0584-0.0349-2.30.42270.24760.04411.6252-0.1118-0.09180.84290.03330.32041.29840.71952.634-15.746977.569693.8844
433.67323.09160.70719.89841.2290.53980.04450.42020.7310.1722-0.02711.42610.0591-0.6759-0.01210.49970.10.09031.1447-0.16311.07921.915399.991863.1919
446.11360.816-0.50586.63770.10324.9704-0.08420.594-0.6421-0.05510.09011.07590.464-1.1448-0.02780.3735-0.09570.03490.8759-0.17060.740211.900493.950163.1506
457.25125.56411.48455.54971.62633.2060.18710.4878-0.15270.4068-0.45191.24720.3522-1.31810.2590.4590.00070.14261.1451-0.25831.02875.995194.976666.4675
466.2374-0.507-3.22813.21162.34639.637-0.70760.1884-1.84020.2987-0.03590.48830.86370.21260.70010.54090.08170.28671.18640.10961.4085-19.979489.110484.0805
475.9368-1.9659-0.47113.25831.91076.8572-0.436-0.6473-1.51890.12550.25530.3813-0.11080.47070.17310.4829-0.00860.23181.05480.31261.3911-17.604994.363984.4745
486.59162.3522-2.90313.94561.04397.3881-0.1001-0.1992-1.16850.5737-0.57050.7818-0.3928-2.74760.50730.64380.19560.32541.25250.05681.4209-28.811995.171989.1441
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 1:62)
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 1:50)
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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