+Open data
-Basic information
Entry | Database: PDB / ID: 4keu | ||||||
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Title | Crystal structure of SsoPox W263M | ||||||
Components | Aryldialkylphosphatase | ||||||
Keywords | HYDROLASE / (beta/alpha)8-hydrolase / lactonase | ||||||
Function / homology | Function and homology information aryldialkylphosphatase / aryldialkylphosphatase activity / catabolic process / zinc ion binding Similarity search - Function | ||||||
Biological species | Sulfolobus solfataricus (archaea) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å | ||||||
Authors | Gotthard, G. / Hiblot, J. / Chabriere, E. / Elias, M. | ||||||
Citation | Journal: Plos One / Year: 2013 Title: Differential Active Site Loop Conformations Mediate Promiscuous Activities in the Lactonase SsoPox. Authors: Hiblot, J. / Gotthard, G. / Elias, M. / Chabriere, E. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4keu.cif.gz | 500.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4keu.ent.gz | 430.5 KB | Display | PDB format |
PDBx/mmJSON format | 4keu.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 4keu_validation.pdf.gz | 488.2 KB | Display | wwPDB validaton report |
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Full document | 4keu_full_validation.pdf.gz | 519.6 KB | Display | |
Data in XML | 4keu_validation.xml.gz | 51.9 KB | Display | |
Data in CIF | 4keu_validation.cif.gz | 71.3 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ke/4keu ftp://data.pdbj.org/pub/pdb/validation_reports/ke/4keu | HTTPS FTP |
-Related structure data
Related structure data | 4kerC 4kesC 4ketC 4kevC 4kezC 4kf1C C: citing same article (ref.) |
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Similar structure data |
-Links
-Assembly
Deposited unit |
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1 |
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2 |
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Unit cell |
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-Components
-Protein , 1 types, 4 molecules ABCD
#1: Protein | Mass: 35602.891 Da / Num. of mol.: 4 / Mutation: W263M Source method: isolated from a genetically manipulated source Source: (gene. exp.) Sulfolobus solfataricus (archaea) / Gene: php, php SSO2522, SSO2522 / Plasmid: pET22b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)-pLysS / References: UniProt: Q97VT7, aryldialkylphosphatase |
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-Non-polymers , 5 types, 351 molecules
#2: Chemical | ChemComp-FE2 / #3: Chemical | ChemComp-CO / #4: Chemical | ChemComp-EDO / #5: Chemical | ChemComp-GOL / #6: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.4 Å3/Da / Density % sol: 48.76 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 50 mM Tris-HCl, 23-25% PEG8000, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID23-1 / Wavelength: 0.99987 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: May 1, 2011 |
Radiation | Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.99987 Å / Relative weight: 1 |
Reflection | Resolution: 2.2→49.14 Å / Num. obs: 70219 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.2→49.14 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.941 / WRfactor Rfree: 0.1982 / WRfactor Rwork: 0.1593 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.8613 / SU B: 11.067 / SU ML: 0.134 / SU R Cruickshank DPI: 0.2502 / SU Rfree: 0.1918 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.25 / ESU R Free: 0.192 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
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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 max: 124.94 Å2 / Biso mean: 35.7085 Å2 / Biso min: 15.62 Å2
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Refinement step | Cycle: LAST / Resolution: 2.2→49.14 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2.2→2.257 Å / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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