+Open data
-Basic information
Entry | Database: PDB / ID: 2ca8 | ||||||
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Title | Structure of Sh28GST in complex with GSH at pH 6.0 | ||||||
Components | GLUTATHIONE S-TRANSFERASE 28 KDA | ||||||
Keywords | TRANSFERASE / SIGMA CLASS GST / DETOXIFICATION / GLUTATHIONE / PROSTAGLANDIN D2 SYNTHASE | ||||||
Function / homology | Function and homology information glutathione transferase / glutathione transferase activity / glutathione metabolic process Similarity search - Function | ||||||
Biological species | SCHISTOSOMA HAEMATOBIUM (invertebrata) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.49 Å | ||||||
Authors | Baiocco, P. / Gourlay, L.J. / Angelucci, F. / Bellelli, A. / Miele, A.E. / Brunori, M. | ||||||
Citation | Journal: J.Mol.Biol. / Year: 2006 Title: Probing the Mechanism of Gsh Activation in Schistosoma Haematobium Glutathione-S-Transferase by Site-Directed Mutagenesis and X-Ray Crystallography. Authors: Baiocco, P. / Gourlay, L.J. / Angelucci, F. / Fontaine, J. / Herve, M. / Miele, A.E. / Trottein, F. / Brunori, M. / Bellelli, A. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2ca8.cif.gz | 57.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2ca8.ent.gz | 40.9 KB | Display | PDB format |
PDBx/mmJSON format | 2ca8.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 2ca8_validation.pdf.gz | 690.6 KB | Display | wwPDB validaton report |
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Full document | 2ca8_full_validation.pdf.gz | 692.4 KB | Display | |
Data in XML | 2ca8_validation.xml.gz | 10.9 KB | Display | |
Data in CIF | 2ca8_validation.cif.gz | 14.4 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ca/2ca8 ftp://data.pdbj.org/pub/pdb/validation_reports/ca/2ca8 | HTTPS FTP |
-Related structure data
Related structure data | 2c80C 2c8uC 2caiC 2caqC 2f8fC 1oe7S 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 on special symmetry positions |
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-Components
#1: Protein | Mass: 23936.746 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) SCHISTOSOMA HAEMATOBIUM (invertebrata) / Plasmid: PET-23D / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P30113, glutathione transferase |
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#2: Chemical | ChemComp-GSH / |
#3: Chemical | ChemComp-PG4 / |
#4: Water | ChemComp-HOH / |
Compound details | CONJUGATIO |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 2.35 Å3/Da / Density % sol: 47.3 % |
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Crystal grow | pH: 6 / Details: 10% PEG4K, 0.2M IMADAZOLE/MALATE PH 6.0 |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 1 |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Jul 14, 2005 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.46→20 Å / Num. obs: 8673 / % possible obs: 99.1 % / Observed criterion σ(I): 1 / Redundancy: 8.3 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 10.2 |
Reflection shell | Resolution: 2→2.59 Å / Redundancy: 8.3 % / Rmerge(I) obs: 0.07 / Mean I/σ(I) obs: 8.7 / % possible all: 98.4 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB ENTRY 1OE7 Resolution: 2.49→47.46 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.905 / SU B: 8.76 / SU ML: 0.206 / Cross valid method: THROUGHOUT / ESU R: 0.609 / ESU R Free: 0.309 / 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: 1.4 Å / Solvent model: MASK | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 29.65 Å2
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Refinement step | Cycle: LAST / Resolution: 2.49→47.46 Å
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Refine LS restraints |
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