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Yorodumi- PDB-4uaa: CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent In... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4uaa | |||||||||
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Title | CTX-M-14 Class A Beta-Lactamase in Complex with a Non-Covalent Inhibitor at Sub-Angstrom Resolution | |||||||||
Components | Beta-lactamase CTX-M-14 | |||||||||
Keywords | HYDROLASE/HYDROLASE Inhibitor / CTX-M-14 / Class A Beta-Lactamase / Non-Covalent Complex / Ultra High Resolution / 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 / MOLECULAR REPLACEMENT / Resolution: 0.86 Å | |||||||||
Authors | Nichols, D.A. / Chen, Y. | |||||||||
Funding support | United States, 1items
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Citation | Journal: J.Am.Chem.Soc. / Year: 2015 Title: Ligand-Induced Proton Transfer and Low-Barrier Hydrogen Bond Revealed by X-ray Crystallography. Authors: Nichols, D.A. / Hargis, J.C. / Sanishvili, R. / Jaishankar, P. / Defrees, K. / Smith, E.W. / Wang, K.K. / Prati, F. / Renslo, A.R. / Woodcock, H.L. / Chen, Y. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4uaa.cif.gz | 358 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4uaa.ent.gz | 298.8 KB | Display | PDB format |
PDBx/mmJSON format | 4uaa.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ua/4uaa ftp://data.pdbj.org/pub/pdb/validation_reports/ua/4uaa | HTTPS FTP |
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-Related structure data
Related structure data | 4ua6C 4ua7C 4ua9C 2p74S C: citing same article (ref.) S: Starting model for refinement |
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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: 27983.516 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: CTX-M-14 / Plasmid: PET-9a / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: H6UQI0 #2: Chemical | ChemComp-3GK / #3: Chemical | ChemComp-PO4 / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2 Å3/Da / Density % sol: 38.5 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 1.0M Potassium Phosphate / PH range: 8.3 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ALS / Beamline: 8.3.1 / Wavelength: 0.75142 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Sep 13, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.75142 Å / Relative weight: 1 |
Reflection | Resolution: 0.86→50 Å / Num. obs: 361807 / % possible obs: 97.4 % / Redundancy: 4.1 % / Rmerge(I) obs: 0.059 / Net I/σ(I): 18.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2P74 Resolution: 0.86→10 Å / Num. parameters: 48842 / Num. restraintsaints: 65813 / Cross valid method: FREE R-VALUE / σ(F): 0 / Stereochemistry target values: ENGH AND HUBER / Details: ANISOTROPIC REFINEMENT REDUCED FREE R (NO CUTOFF)
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Refine analyze | Num. disordered residues: 166 / Occupancy sum hydrogen: 3826 / Occupancy sum non hydrogen: 4758.6 | |||||||||||||||||||||||||||||||||
Refinement step | Cycle: 1 / Resolution: 0.86→10 Å
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Refine LS restraints |
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