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Yorodumi- PDB-7rpc: X-ray crystal structure of OXA-24/40 K84D in complex with ertapenem -
+Open data
-Basic information
Entry | Database: PDB / ID: 7rpc | |||||||||
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Title | X-ray crystal structure of OXA-24/40 K84D in complex with ertapenem | |||||||||
Components | Beta-lactamase | |||||||||
Keywords | HYDROLASE/Inhibitor / carbapenem / carbapenemase / HYDROLASE / HYDROLASE-Inhibitor complex | |||||||||
Function / homology | Function and homology information penicillin binding / cell wall organization / beta-lactamase activity / beta-lactamase Similarity search - Function | |||||||||
Biological species | Acinetobacter baumannii (bacteria) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.58 Å | |||||||||
Authors | Powers, R.A. / Mitchell, J.M. / June, C.M. | |||||||||
Funding support | United States, 2items
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Citation | Journal: J.Biol.Chem. / Year: 2022 Title: Conformational flexibility in carbapenem hydrolysis drives substrate specificity of the class D carbapenemase OXA-24/40. Authors: Mitchell, J.M. / June, C.M. / Baggett, V.L. / Lowe, B.C. / Ruble, J.F. / Bonomo, R.A. / Leonard, D.A. / Powers, R.A. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7rpc.cif.gz | 65 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7rpc.ent.gz | 45 KB | Display | PDB format |
PDBx/mmJSON format | 7rpc.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7rpc_validation.pdf.gz | 730.3 KB | Display | wwPDB validaton report |
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Full document | 7rpc_full_validation.pdf.gz | 733.7 KB | Display | |
Data in XML | 7rpc_validation.xml.gz | 12 KB | Display | |
Data in CIF | 7rpc_validation.cif.gz | 15.5 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/rp/7rpc ftp://data.pdbj.org/pub/pdb/validation_reports/rp/7rpc | HTTPS FTP |
-Related structure data
Related structure data | 7rp8C 7rp9C 7rpaC 7rpbC 7rpdC 7rpeC 7rpfC 7rpgC 3paeS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 27660.760 Da / Num. of mol.: 1 / Mutation: K84D Source method: isolated from a genetically manipulated source Source: (gene. exp.) Acinetobacter baumannii (bacteria) Gene: blaOXA-33, bla-OXA-40, blaOXA-24, blaOXA-40, oxa-24, oxa40, SI89_16690 Plasmid: pET24a / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q8RLA6, beta-lactamase |
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#2: Chemical | ChemComp-BCT / |
#3: Chemical | ChemComp-6H7 / ( |
#4: Chemical | ChemComp-SO4 / |
#5: Water | ChemComp-HOH / |
Has ligand of interest | Y |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 4.18 Å3/Da / Density % sol: 70.56 % / Mosaicity: 0.572 ° |
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Crystal grow | Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8.5 / Details: 0.1 M TRIS HCL, 2.0 M ammonium sulfate |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.9787 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: RAYONIX MX-225 / Detector: CCD / Date: Jun 15, 2015 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9787 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 2.58→50 Å / Num. obs: 14713 / % possible obs: 96.1 % / Redundancy: 7.8 % / Rmerge(I) obs: 0.12 / Rpim(I) all: 0.047 / Rrim(I) all: 0.129 / Χ2: 1.028 / Net I/σ(I): 6.2 / Num. measured all: 114663 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Phasing
Phasing | Method: molecular replacement |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 3PAE Resolution: 2.58→46.03 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.852 / SU B: 10.302 / SU ML: 0.216 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.326 / ESU R Free: 0.287 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : REFINED INDIVIDUALLY
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 114.95 Å2 / Biso mean: 53.652 Å2 / Biso min: 29.68 Å2
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Refinement step | Cycle: final / Resolution: 2.58→46.03 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.58→2.648 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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