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Yorodumi- PDB-1q23: Crystal structure of Chloramphenicol acetyltransferase I complexe... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1q23 | ||||||
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Title | Crystal structure of Chloramphenicol acetyltransferase I complexed with Fusidic acid at 2.18 A resolution | ||||||
Components | Chloramphenicol acetyltransferase | ||||||
Keywords | TRANSFERASE / CAT I / trimer / Fusidic acid | ||||||
Function / homology | Function and homology information chloramphenicol O-acetyltransferase / chloramphenicol O-acetyltransferase activity / response to antibiotic Similarity search - Function | ||||||
Biological species | Escherichia coli (E. coli) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.18 Å | ||||||
Authors | Roidis, A. / Kokkinidis, M. | ||||||
Citation | Journal: To be Published Title: Crystal structure of Chloramphenicol acetyltransferase I in the apoenzyme form and complexed with fusidic acid at 2.18 A resolution Authors: Roidis, A. / Kokkinidis, M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1q23.cif.gz | 540.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1q23.ent.gz | 448.1 KB | Display | PDB format |
PDBx/mmJSON format | 1q23.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/q2/1q23 ftp://data.pdbj.org/pub/pdb/validation_reports/q2/1q23 | HTTPS FTP |
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-Related structure data
Related structure data | 1pd5S 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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3 |
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4 |
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Unit cell |
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Details | The biological unit is a trimer. there are four trimers in the asymmetric unit ABC,DEF,GHI,JKL |
-Components
#1: Protein | Mass: 25692.145 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli (E. coli) / Gene: CAT OR HCM1.206 / Plasmid: pBR322 / Production host: Escherichia coli (E. coli) / Strain (production host): LE192 References: UniProt: P62577, chloramphenicol O-acetyltransferase #2: Chemical | ChemComp-CA / | #3: Chemical | ChemComp-FUA / #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: 2.71 Å3/Da / Density % sol: 54.59 % |
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Crystal grow | Temperature: 290 K / Method: vapor diffusion, hanging drop / pH: 5.8 Details: methanol,calcium chloride,mes,sodium fusidate, pH 5.8, VAPOR DIFFUSION, HANGING DROP, temperature 290.0K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: EMBL/DESY, HAMBURG / Beamline: X11 / Wavelength: 0.811 Å |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Sep 28, 2002 / Details: BENT MIRROR |
Radiation | Monochromator: TRIANGULAR MONOCHROMATOR / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.811 Å / Relative weight: 1 |
Reflection | Resolution: 2.18→6.7 Å / Num. all: 182115 / Num. obs: 182115 / % possible obs: 97.9 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 3.5 % / Biso Wilson estimate: 32.34 Å2 / Rmerge(I) obs: 0.059 / Rsym value: 0.059 / Net I/σ(I): 9.8 |
Reflection shell | Resolution: 2.18→2.23 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.286 / Mean I/σ(I) obs: 3.6 / Num. unique all: 25486 / Rsym value: 0.234 / % possible all: 99.4 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: Isomorphous structure of the apoenzyme form of CAT I pdbID 1PD5 Resolution: 2.18→111.8 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.904 / SU B: 6.489 / SU ML: 0.164 / Cross valid method: THROUGHOUT / ESU R: 0.235 / ESU R Free: 0.217 / Stereochemistry target values: MAXIMUM LIKELIHOOD
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Solvent computation | Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 33.344 Å2
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Refinement step | Cycle: LAST / Resolution: 2.18→111.8 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.18→2.237 Å / Total num. of bins used: 20
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