+Open data
-Basic information
Entry | Database: PDB / ID: 5fa7 | |||||||||||||||
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Title | CTX-M-15 in complex with FPI-1523 | |||||||||||||||
Components | Beta-lactamase | |||||||||||||||
Keywords | HYDROLASE/HYDROLASE INHIBITOR / HYDROLASE-HYDROLASE INHIBITOR complex | |||||||||||||||
Function / homology | Function and homology information beta-lactam antibiotic catabolic process / beta-lactamase activity / beta-lactamase / response to antibiotic Similarity search - Function | |||||||||||||||
Biological species | Escherichia coli (E. coli) | |||||||||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / Resolution: 1.67 Å | |||||||||||||||
Authors | King, A.M. / King, D.T. / French, S. / Brouillette, E. / Asli, A. / Alexander, A.N. / Vuckovic, M. / Maiti, S.N. / Parr, T.R. / Brown, E.D. ...King, A.M. / King, D.T. / French, S. / Brouillette, E. / Asli, A. / Alexander, A.N. / Vuckovic, M. / Maiti, S.N. / Parr, T.R. / Brown, E.D. / Malouin, F. / Strynadka, N.C.J. / Wright, G.D. | |||||||||||||||
Funding support | Canada, United States, 4items
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Citation | Journal: Acs Chem.Biol. / Year: 2016 Title: Structural and Kinetic Characterization of Diazabicyclooctanes as Dual Inhibitors of Both Serine-beta-Lactamases and Penicillin-Binding Proteins. Authors: King, A.M. / King, D.T. / French, S. / Brouillette, E. / Asli, A. / Alexander, J.A. / Vuckovic, M. / Maiti, S.N. / Parr, T.R. / Brown, E.D. / Malouin, F. / Strynadka, N.C. / Wright, G.D. | |||||||||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5fa7.cif.gz | 383.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5fa7.ent.gz | 327.2 KB | Display | PDB format |
PDBx/mmJSON format | 5fa7.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 5fa7_validation.pdf.gz | 965.3 KB | Display | wwPDB validaton report |
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Full document | 5fa7_full_validation.pdf.gz | 966.5 KB | Display | |
Data in XML | 5fa7_validation.xml.gz | 25.1 KB | Display | |
Data in CIF | 5fa7_validation.cif.gz | 37.9 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/fa/5fa7 ftp://data.pdbj.org/pub/pdb/validation_reports/fa/5fa7 | HTTPS FTP |
-Related structure data
Related structure data | 5faoC 5fapC 5faqC 5fasC 5fatC 5fgzC C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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-Components
#1: Protein | Mass: 28486.230 Da / Num. of mol.: 2 / Fragment: residues 26-291 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) Gene: blaUOE-1, bla, bla CTX-M-15, bla_1, bla_2, bla_3, blaCTX-M-15, blaCTX-M15, CTX-M-15, ECONIH1_02760, ECONIH1_27135, ERS085368_04262, ERS085370_01802, ERS085377_05268, ERS139214_01914, ERS139238_ ...Gene: blaUOE-1, bla, bla CTX-M-15, bla_1, bla_2, bla_3, blaCTX-M-15, blaCTX-M15, CTX-M-15, ECONIH1_02760, ECONIH1_27135, ERS085368_04262, ERS085370_01802, ERS085377_05268, ERS139214_01914, ERS139238_04648, ERS139238_04652, ERS150880_04508, HUS2011_pI0012, pCTXM15_EC8_00003, SK84_05077, SK86_03319 Production host: Escherichia coli (E. coli) / References: UniProt: Q9EXV5, beta-lactamase #2: Chemical | #3: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION |
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-Sample preparation
Crystal | Density Matthews: 2.33 Å3/Da / Density % sol: 47.1 % |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.2M ammonium sulfate, 0.1M MES pH6.5, 30% PEG5K monomethyl ether |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 1 Å |
Detector | Type: RAYONIX MX-300 / Detector: CCD / Date: Jul 15, 2015 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.67→70.1 Å / Num. obs: 59836 / % possible obs: 98.4 % / Redundancy: 2.9 % / Biso Wilson estimate: 16.67 Å2 / Net I/σ(I): 12.2 |
-Processing
Software |
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Refinement | Resolution: 1.67→33.4 Å / Cor.coef. Fo:Fc: 0.9385 / Cor.coef. Fo:Fc free: 0.9203 / SU R Cruickshank DPI: 0.121 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.096 / SU Rfree Blow DPI: 0.095 / SU Rfree Cruickshank DPI: 0.095
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Displacement parameters | Biso mean: 16.01 Å2
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Refine analyze | Luzzati coordinate error obs: 0.178 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Refinement step | Cycle: 1 / Resolution: 1.67→33.4 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.67→1.71 Å / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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