+Open data
-Basic information
Entry | Database: PDB / ID: 2h1i | ||||||
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Title | Crystal Structure of the Bacillus cereus Carboxylesterase | ||||||
Components | Carboxylesterase | ||||||
Keywords | HYDROLASE / Structural Genomics / Carboxylesterase / PSI-2 / Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG | ||||||
Function / homology | Function and homology information methyl indole-3-acetate esterase activity / carboxylesterase / metal ion binding Similarity search - Function | ||||||
Biological species | Bacillus cereus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.8 Å | ||||||
Authors | Minasov, G. / Shuvalova, L. / Collart, F.R. / Joachimiak, A. / Anderson, W.F. / Midwest Center for Structural Genomics (MCSG) | ||||||
Citation | Journal: To be Published Title: Crystal Structure of the Bacillus cereus Carboxylesterase Authors: Minasov, G. / Shuvalova, L. / Collart, F.R. / Anderson, W.F. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2h1i.cif.gz | 133.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2h1i.ent.gz | 111.1 KB | Display | PDB format |
PDBx/mmJSON format | 2h1i.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/h1/2h1i ftp://data.pdbj.org/pub/pdb/validation_reports/h1/2h1i | HTTPS FTP |
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-Related structure data
Similar structure data | |
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Other databases |
-Links
-Assembly
Deposited unit |
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Unit cell |
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-Components
#1: Protein | Mass: 25677.768 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Bacillus cereus (bacteria) / Strain: ATCC 14579 / Gene: AAP10572 / Plasmid: pMCSG7 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21-DE3 / References: UniProt: Q81AD5, carboxylesterase #2: Chemical | #3: Chemical | ChemComp-CA / #4: Chemical | ChemComp-CL / #5: 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: 2.98 Å3/Da / Density % sol: 58.7 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 0.2M Calcium Chloride, 0.25M Sodium Chloride,0.1M HEPES, 14% v/v PEG 400, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 19-BM / Wavelength: 0.97874 Å |
Detector | Type: SBC-3 / Detector: CCD / Date: Jul 20, 2005 / Details: Mirrors |
Radiation | Monochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97874 Å / Relative weight: 1 |
Reflection | Resolution: 2.8→30 Å / Num. all: 21218 / Num. obs: 21218 / % possible obs: 95.4 % / Observed criterion σ(I): -3 / Redundancy: 10.2 % / Rmerge(I) obs: 0.139 / Net I/σ(I): 17.87 |
Reflection shell | Resolution: 2.8→2.9 Å / Redundancy: 7.6 % / Rmerge(I) obs: 0.416 / Mean I/σ(I) obs: 4.19 / Num. unique all: 1608 / % possible all: 72.4 |
-Processing
Software |
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Refinement | Method to determine structure: SAD / Resolution: 2.8→30 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.893 / SU B: 11.191 / SU ML: 0.225 / Isotropic thermal model: Isotropic / Cross valid method: THROUGHOUT / ESU R Free: 0.334 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
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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: 35.535 Å2
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Refinement step | Cycle: LAST / Resolution: 2.8→30 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.8→2.872 Å / Total num. of bins used: 20
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