+Open data
-Basic information
Entry | Database: PDB / ID: 3n14 | ||||||
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Title | XenA - W358A | ||||||
Components | Xenobiotic reductase A | ||||||
Keywords | OXIDOREDUCTASE / Flavin / FMN / quinoline | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Pseudomonas putida (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 1.9 Å | ||||||
Authors | Dobbek, H. / Spiegelhauer, O. | ||||||
Citation | Journal: J.Mol.Biol. / Year: 2010 Title: Determinants of substrate binding and protonation in the flavoenzyme xenobiotic reductase A Authors: Spiegelhauer, O. / Werther, T. / Mende, S. / Knauer, S.H. / Dobbek, H. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3n14.cif.gz | 91.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3n14.ent.gz | 66.5 KB | Display | PDB format |
PDBx/mmJSON format | 3n14.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 3n14_validation.pdf.gz | 783.9 KB | Display | wwPDB validaton report |
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Full document | 3n14_full_validation.pdf.gz | 786.4 KB | Display | |
Data in XML | 3n14_validation.xml.gz | 18.5 KB | Display | |
Data in CIF | 3n14_validation.cif.gz | 27.4 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/n1/3n14 ftp://data.pdbj.org/pub/pdb/validation_reports/n1/3n14 | HTTPS FTP |
-Related structure data
Related structure data | 3n19C 2h8xS C: citing same article (ref.) 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: 39798.887 Da / Num. of mol.: 1 / Mutation: W358A Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas putida (bacteria) / Strain: 86 / Gene: xenA / Plasmid: pET / Production host: Escherichia coli (E. coli) / Strain (production host): K12 / References: UniProt: Q3ZDM6*PLUS, NADPH dehydrogenase | ||||||
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#2: Chemical | ChemComp-FMN / | ||||||
#3: Chemical | ChemComp-SO4 / #4: Chemical | ChemComp-BU3 / ( | #5: Water | ChemComp-HOH / | Sequence details | A SEQUENCE DATABASE REFERENCE WHICH DERIVES FROM PSEUDOMONAS PUTIDA STRAIN 86 DOES NOT CURRENTLY ...A SEQUENCE DATABASE REFERENCE WHICH DERIVES FROM PSEUDOMONA | |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.39 Å3/Da / Density % sol: 48.6 % |
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Crystal grow | Temperature: 290 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 1.5M ammonium sulphate, 100mM Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.92 Å |
Detector | Date: Nov 25, 2009 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.92 Å / Relative weight: 1 |
Reflection | Resolution: 1.9→30 Å / Num. all: 30252 / Num. obs: 30252 / % possible obs: 98.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Biso Wilson estimate: 12.56 Å2 |
-Processing
Software |
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Refinement | Method to determine structure: FOURIER SYNTHESIS Starting model: 2H8X Resolution: 1.9→19.541 Å / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.873 / SU ML: 0.22 / Cross valid method: THROUGHOUT / σ(F): 2.08 / Phase error: 20.2 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 33.92 Å2 / ksol: 0.321 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 120.54 Å2 / Biso min: 2.29 Å2
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Refinement step | Cycle: LAST / Resolution: 1.9→19.541 Å
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Refine LS restraints |
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LS refinement shell | Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 10
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