+Open data
-Basic information
Entry | Database: PDB / ID: 5aij | ||||||
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Title | P. aeruginosa SdsA hexagonal polymorph | ||||||
Components | ALKYL SULFATASE | ||||||
Keywords | HYDROLASE / SDSA SULFATASE POLYMORPHS | ||||||
Function / homology | Function and homology information linear primary-alkylsulfatase / linear primary-alkylsulfatase activity / dodecyl sulfate metabolic process / outer membrane-bounded periplasmic space / protein dimerization activity / identical protein binding / metal ion binding Similarity search - Function | ||||||
Biological species | PSEUDOMONAS AERUGINOSA (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.95 Å | ||||||
Authors | De la Mora, E. / Flores-Hernandez, E. / Jakoncic, J. / Stojanoff, V. / Sanchez-Puig, N. / Moreno, A. | ||||||
Citation | Journal: J.Appl.Crystallogr. / Year: 2015 Title: Sdsa Polymorph Isolation and Improvement of Their Crystal Quality Using Nonconventional Crystallization Techniques Authors: De La Mora, E. / Flores-Hernandez, E. / Jakoncic, J. / Stojanoff, V. / Siliqi, D. / Sanchez-Puig, N. / Moreno, A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 5aij.cif.gz | 146.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb5aij.ent.gz | 115.3 KB | Display | PDB format |
PDBx/mmJSON format | 5aij.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ai/5aij ftp://data.pdbj.org/pub/pdb/validation_reports/ai/5aij | HTTPS FTP |
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-Related structure data
Related structure data | 5a23C 5ajlC 2cg3S S: Starting model for refinement 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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Unit cell |
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-Components
#1: Protein | Mass: 72673.031 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) PSEUDOMONAS AERUGINOSA (bacteria) / Production host: ESCHERICHIA COLI BL21(DE3) (bacteria) / Variant (production host): C41 / References: UniProt: V9UAA9, UniProt: Q9I5I9*PLUS | ||||
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#2: Chemical | #3: Chemical | #4: 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: 2.77 Å3/Da / Density % sol: 55.7 % / Description: NONE |
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Crystal grow | pH: 7 Details: 10% PEG 4000, 10% ISOPROPANOL, 0.1 M LICL, 0.1 MM SODIUM CACODYLATE PH 6. |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: NSLS / Beamline: X6A / Wavelength: 0.9795 |
Detector | Type: ADSC CCD / Detector: CCD / Date: Sep 23, 2013 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9795 Å / Relative weight: 1 |
Reflection | Resolution: 1.95→20 Å / Num. obs: 60034 / % possible obs: 99.1 % / Observed criterion σ(I): 3.95 / Redundancy: 5.1 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 15.5 |
Reflection shell | Resolution: 1.95→2.07 Å / Redundancy: 4.7 % / Rmerge(I) obs: 0.39 / Mean I/σ(I) obs: 3.95 / % possible all: 98.7 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 2CG3 Resolution: 1.95→74.8 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.919 / SU B: 3.963 / SU ML: 0.108 / Cross valid method: THROUGHOUT / ESU R: 0.143 / ESU R Free: 0.135 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
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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: 18.347 Å2
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Refinement step | Cycle: LAST / Resolution: 1.95→74.8 Å
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Refine LS restraints |
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