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Yorodumi- PDB-4bau: Structure of a putative epoxide hydrolase t131d mutant from Pseud... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4bau | ||||||
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Title | Structure of a putative epoxide hydrolase t131d mutant from Pseudomonas aeruginosa, with bound MFA | ||||||
Components | PROBABLE EPOXIDE HYDROLASE | ||||||
Keywords | HYDROLASE | ||||||
Function / homology | Function and homology information | ||||||
Biological species | PSEUDOMONAS AERUGINOSA PAO1 (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.55 Å | ||||||
Authors | Schmidberger, J.W. / Schnell, R. / Schneider, G. | ||||||
Citation | Journal: To be Published Title: Structure of a Putative Epoxide Hydrolase T131D Mutant from Pseudomonas Aeruginosa, with Bound Mfa Authors: Schmidberger, J.W. / Schnell, R. / Schneider, G. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4bau.cif.gz | 151.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4bau.ent.gz | 119.1 KB | Display | PDB format |
PDBx/mmJSON format | 4bau.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ba/4bau ftp://data.pdbj.org/pub/pdb/validation_reports/ba/4bau | HTTPS FTP |
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-Related structure data
Related structure data | 4b9aS 4bav 4baw 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 on special symmetry positions |
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-Components
#1: Protein | Mass: 33629.965 Da / Num. of mol.: 1 / Mutation: YES Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA PAO1 (bacteria) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / References: UniProt: Q9I229 | ||||||||
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#2: Chemical | ChemComp-SO4 / #3: Chemical | ChemComp-FAH / #4: Chemical | ChemComp-CL / | #5: Water | ChemComp-HOH / | Sequence details | CLONING AND CUTTING OF HIS TAG LEFT EXTRA N-TERMINAL SERINE. T131D MUTANT. | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.67 Å3/Da / Density % sol: 66.5 % Description: STRUCTURE WAS ACTUALLY SOLVED BY REFINING AGAINST NATIVE PA2086 STRUCTURE USING REFMAC. |
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Crystal grow | pH: 8.5 Details: 0.1 M LI2SO4, 1.25M (NH4)2SO4, 0.1 M TRIS HCL PH 8.5 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: MAX II / Beamline: I911-3 / Wavelength: 1.04088 |
Detector | Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Mar 29, 2012 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.04088 Å / Relative weight: 1 |
Reflection | Resolution: 1.55→17.7 Å / Num. obs: 71161 / % possible obs: 97.5 % / Observed criterion σ(I): 2 / Redundancy: 4.9 % / Biso Wilson estimate: 15.6 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 10.7 |
Reflection shell | Resolution: 1.55→1.63 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.81 / Mean I/σ(I) obs: 1.9 / % possible all: 95.8 |
-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS Starting model: PDB ENTRY 4B9A Resolution: 1.55→17.57 Å / Cor.coef. Fo:Fc: 0.974 / Cor.coef. Fo:Fc free: 0.964 / SU B: 2.177 / SU ML: 0.034 / Cross valid method: THROUGHOUT / ESU R: 0.057 / ESU R Free: 0.056 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 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: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 14.469 Å2
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Refinement step | Cycle: LAST / Resolution: 1.55→17.57 Å
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Refine LS restraints |
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