+Open data
-Basic information
Entry | Database: PDB / ID: 4aos | ||||||
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Title | Oxidized steroid monooxygenase bound to NADP | ||||||
Components | STEROID MONOOXYGENASE | ||||||
Keywords | OXIDOREDUCTASE / BAEYER-VILLIGER / FLAVIN | ||||||
Function / homology | Function and homology information N,N-dimethylaniline monooxygenase activity / NADP binding / flavin adenine dinucleotide binding Similarity search - Function | ||||||
Biological species | RHODOCOCCUS RHODOCHROUS (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å | ||||||
Authors | Franceschini, S. / van Beek, H.L. / Martinoli, C. / Fraaije, M.W. / Mattevi, A. | ||||||
Citation | Journal: J.Biol.Chem. / Year: 2012 Title: Exploring the Structural Basis of Substrate Preferences in Baeyer-Villiger Monooxygenases: Insight from Steroid Monooxygenase. Authors: Franceschini, S. / Van Beek, H.L. / Pennetta, A. / Martinoli, C. / Fraaije, M.W. / Mattevi, A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4aos.cif.gz | 222.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4aos.ent.gz | 177.1 KB | Display | PDB format |
PDBx/mmJSON format | 4aos.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 4aos_validation.pdf.gz | 973.3 KB | Display | wwPDB validaton report |
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Full document | 4aos_full_validation.pdf.gz | 980 KB | Display | |
Data in XML | 4aos_validation.xml.gz | 23 KB | Display | |
Data in CIF | 4aos_validation.cif.gz | 32.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ao/4aos ftp://data.pdbj.org/pub/pdb/validation_reports/ao/4aos | HTTPS FTP |
-Related structure data
Related structure data | 4aoxC 4ap1C 4ap3C 1w4xS 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: 60200.828 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) RHODOCOCCUS RHODOCHROUS (bacteria) / Plasmid: PET-SUMO / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: O50641, EC: 1.14.13.54 | ||
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#2: Chemical | ChemComp-FAD / | ||
#3: Chemical | ChemComp-NAP / | ||
#4: Chemical | ChemComp-SO4 / #5: 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: 3.25 Å3/Da / Density % sol: 62.2 % / Description: NONE |
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Crystal grow | pH: 6.2 / Details: 1.9M MGSO4 0.1M MES PH 6.2 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 16, 2010 / Details: MIRRORS |
Radiation | Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.5→20.39 Å / Num. obs: 26952 / % possible obs: 99.5 % / Observed criterion σ(I): 2 / Redundancy: 12.6 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 25.1 |
Reflection shell | Resolution: 2.5→2.64 Å / Redundancy: 13.4 % / Rmerge(I) obs: 0.15 / Mean I/σ(I) obs: 14.3 / % possible all: 99.6 |
-Processing
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1W4X Resolution: 2.5→20.31 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.913 / SU B: 10.335 / SU ML: 0.13 / Cross valid method: THROUGHOUT / ESU R: 0.363 / ESU R Free: 0.247 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES 1-19 AND 511-516 ARE DISORDERED.
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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: 45.771 Å2
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Refinement step | Cycle: LAST / Resolution: 2.5→20.31 Å
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Refine LS restraints |
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