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Yorodumi- PDB-3dkr: Snapshots of esterase D from lactobacillus rhamnosus: Insights in... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3dkr | ||||||
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Title | Snapshots of esterase D from lactobacillus rhamnosus: Insights into a rotation driven catalytic mechanism | ||||||
Components | Esterase D | ||||||
Keywords | HYDROLASE / alpha beta hydrolase / catalytic triad / rotation / esterase | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Lactobacillus rhamnosus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 1.6 Å | ||||||
Authors | Bennett, M.D. / Delabre, M.-L. / Holland, R. / Norris, G.E. | ||||||
Citation | Journal: To be Published Title: Crystal structure of esterase D from lactobacillus rhamnosus Authors: Bennett, M.D. / Delabre, M.-L. / Holland, R. / Norris, G.E. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3dkr.cif.gz | 65.6 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3dkr.ent.gz | 46.3 KB | Display | PDB format |
PDBx/mmJSON format | 3dkr.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/dk/3dkr ftp://data.pdbj.org/pub/pdb/validation_reports/dk/3dkr | HTTPS FTP |
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-Related structure data
Related structure data | 1r1dS 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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Unit cell |
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-Components
#1: Protein | Mass: 27327.963 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Lactobacillus rhamnosus (bacteria) / Strain: HN001 / Gene: EstD / Plasmid: pProEXHtC / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: B2CZF3 | ||
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#2: Chemical | #3: Water | ChemComp-HOH / | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.11 Å3/Da / Density % sol: 41.62 % |
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Crystal grow | Temperature: 298 K / Method: hanging drop / pH: 6 Details: PEG 8000, Na acetate, pH 6.0, hanging drop, temperature 298K |
-Data collection
Diffraction | Mean temperature: 120 K |
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Diffraction source | Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 / Wavelength: 1.5418 Å |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Dec 5, 2006 / Details: CONFOCAL |
Radiation | Monochromator: OSMIC BLUE / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.6→30 Å / Num. all: 30909 / Num. obs: 30848 / % possible obs: 99.8 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 10.9 % / Rmerge(I) obs: 0.048 / Net I/σ(I): 25.4 |
-Phasing
Phasing | Method: molecular replacement | |||||||||
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Phasing MR |
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1R1D Resolution: 1.6→29.84 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.957 / Occupancy max: 1 / Occupancy min: 0 / FOM work R set: 0.903 / SU B: 1.232 / SU ML: 0.045 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.086 / ESU R Free: 0.08 / 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: 1.2 Å / Solvent model: BABINET MODEL WITH MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 43.97 Å2 / Biso mean: 20.895 Å2 / Biso min: 13.26 Å2
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Refinement step | Cycle: LAST / Resolution: 1.6→29.84 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.6→1.642 Å / Total num. of bins used: 20
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