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Yorodumi- PDB-4fah: Crystal Structure of the Salicylate 1,2-dioxygenase from Pseudoam... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4fah | ||||||
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Title | Crystal Structure of the Salicylate 1,2-dioxygenase from Pseudoaminobacter salicylatoxidans A85H mutant | ||||||
Components | Gentisate 1,2-dioxygenase | ||||||
Keywords | OXIDOREDUCTASE / BETA-SANDWICH / METALLOPROTEIN / DIOXYGENASE / AROMATIC COMPOUND DEGRADATION | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Pseudaminobacter salicylatoxidans (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 2.5 Å | ||||||
Authors | Ferraroni, M. / Briganti, F. / Matera, I. | ||||||
Citation | Journal: J.Struct.Biol. / Year: 2012 Title: The generation of a 1-hydroxy-2-naphthoate 1,2-dioxygenase by single point mutations of salicylate 1,2-dioxygenase - Rational design of mutants and the crystal structures of the A85H and W104Y variants. Authors: Ferraroni, M. / Steimer, L. / Matera, I. / Burger, S. / Scozzafava, A. / Stolz, A. / Briganti, F. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4fah.cif.gz | 89.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4fah.ent.gz | 66.3 KB | Display | PDB format |
PDBx/mmJSON format | 4fah.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/fa/4fah ftp://data.pdbj.org/pub/pdb/validation_reports/fa/4fah | HTTPS FTP |
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-Related 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: 41082.328 Da / Num. of mol.: 1 / Mutation: A85H Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudaminobacter salicylatoxidans (bacteria) Strain: BN12 / Plasmid: pET28A / Production host: Escherichia coli (E. coli) / Strain (production host): JM109 / References: UniProt: Q67FT0, gentisate 1,2-dioxygenase |
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#2: Chemical | ChemComp-FE / |
#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: 3.34 Å3/Da / Density % sol: 63.2 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion / pH: 8 Details: 8% PEG10000, pH 8.0, vapor diffusion, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: EMBL/DESY, HAMBURG / Beamline: X13 / Wavelength: 0.8123 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: MAR CCD 165 mm / Detector: CCD / Date: Jun 16, 2009 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Monochromator: Si(111), horizontally focussing / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.8123 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 2.5→84.529 Å / Num. all: 18577 / Num. obs: 18577 / % possible obs: 96.3 % / Redundancy: 3.7 % / Rmerge(I) obs: 0.131 / Rsym value: 0.131 / Net I/σ(I): 9.9 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS / Resolution: 2.5→30 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.899 / WRfactor Rfree: 0.2221 / WRfactor Rwork: 0.1432 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.8542 / SU B: 7.501 / SU ML: 0.169 / SU R Cruickshank DPI: 0.309 / SU Rfree: 0.2603 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.309 / ESU R Free: 0.26 / 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 max: 77.53 Å2 / Biso mean: 40.3652 Å2 / Biso min: 21.26 Å2
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Refinement step | Cycle: LAST / Resolution: 2.5→30 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.5→2.565 Å / Total num. of bins used: 20
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