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Yorodumi- PDB-6b4o: 1.73 Angstrom Resolution Crystal Structure of Glutathione Reducta... -
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Open data
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Basic information
| Entry | Database: PDB / ID: 6b4o | ||||||
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| Title | 1.73 Angstrom Resolution Crystal Structure of Glutathione Reductase from Enterococcus faecalis in Complex with FAD | ||||||
Components | Glutathione reductase | ||||||
Keywords | HYDROLASE / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID / Glutathione Reductase / FAD | ||||||
| Function / homology | Function and homology informationglutathione-disulfide reductase (NADPH) activity / glutathione metabolic process / cell redox homeostasis / flavin adenine dinucleotide binding / NADP binding / cellular response to oxidative stress / metal ion binding / cytosol Similarity search - Function | ||||||
| Biological species | ![]() | ||||||
| Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.73 Å | ||||||
Authors | Minasov, G. / Warwzak, Z. / Shuvalova, L. / Dubrovska, I. / Cardona-Correa, A. / Grimshaw, S. / Kwon, K. / Anderson, W.F. / Satchell, K.J.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID) | ||||||
Citation | Journal: To Be PublishedTitle: 1.73 Angstrom Resolution Crystal Structure of Glutathione Reductase from Enterococcus faecalis in Complex with FAD. Authors: Minasov, G. / Warwzak, Z. / Shuvalova, L. / Dubrovska, I. / Cardona-Correa, A. / Grimshaw, S. / Kwon, K. / Anderson, W.F. / Satchell, K.J.F. / Joachimiak, A. / Center for Structural Genomics ...Authors: Minasov, G. / Warwzak, Z. / Shuvalova, L. / Dubrovska, I. / Cardona-Correa, A. / Grimshaw, S. / Kwon, K. / Anderson, W.F. / Satchell, K.J.F. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID) | ||||||
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Structure visualization
| Structure viewer | Molecule: Molmil Jmol/JSmol |
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Downloads & links
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Download
| PDBx/mmCIF format | 6b4o.cif.gz | 767.5 KB | Display | PDBx/mmCIF format |
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| PDB format | pdb6b4o.ent.gz | 633.7 KB | Display | PDB format |
| PDBx/mmJSON format | 6b4o.json.gz | Tree view | PDBx/mmJSON format | |
| Others | Other downloads |
-Validation report
| Summary document | 6b4o_validation.pdf.gz | 1.4 MB | Display | wwPDB validaton report |
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| Full document | 6b4o_full_validation.pdf.gz | 1.4 MB | Display | |
| Data in XML | 6b4o_validation.xml.gz | 84.6 KB | Display | |
| Data in CIF | 6b4o_validation.cif.gz | 128.4 KB | Display | |
| Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/b4/6b4o ftp://data.pdbj.org/pub/pdb/validation_reports/b4/6b4o | HTTPS FTP |
-Related structure data
| Related structure data | ![]() 5v36S S: Starting model for refinement |
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| Similar structure data | |
| Other databases |
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Links
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Assembly
| Deposited unit | ![]()
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| 1 | ![]()
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| 2 | ![]()
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| Unit cell |
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Components
| #1: Protein | Mass: 49693.117 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Enterococcus faecalis (strain ATCC 700802 / V583) (bacteria)Strain: V583 / Gene: gor / Plasmid: pMCSG53 / Production host: ![]() References: UniProt: Q82Z09, adenosylhomocysteinase, glutathione-disulfide reductase #2: Chemical | ChemComp-FAD / #3: Chemical | ChemComp-MG / #4: Chemical | ChemComp-CL / #5: Water | ChemComp-HOH / | Has protein modification | Y | |
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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: 2.27 Å3/Da / Density % sol: 45.9 % |
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| Crystal grow | Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: Protein: 12.7 mg/ml, 0.5M Sodium chloride, 0.01M Tris HCl (pH 8.3), 1mM FAD, 1mM NADH; Screen: JCSG+ (H11), 0.2M Magnesium chloride, 0.1M Bis-Tris (pH 5.5), 25% (w/v) PEG 3350 |
-Data collection
| Diffraction | Mean temperature: 100 K |
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| Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å |
| Detector | Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Aug 19, 2017 / Details: C(111) |
| Radiation | Monochromator: Be / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
| Radiation wavelength | Wavelength: 0.97872 Å / Relative weight: 1 |
| Reflection | Resolution: 1.73→30 Å / Num. obs: 188943 / % possible obs: 100 % / Observed criterion σ(I): -3 / Redundancy: 4.3 % / Biso Wilson estimate: 24.5 Å2 / Rmerge(I) obs: 0.059 / Rpim(I) all: 0.032 / Rsym value: 0.059 / Χ2: 1.002 / Net I/σ(I): 22.1 |
| Reflection shell | Resolution: 1.73→1.76 Å / Redundancy: 4.2 % / Rmerge(I) obs: 0.722 / Mean I/σ(I) obs: 2 / Num. unique obs: 9415 / CC1/2: 0.739 / Rpim(I) all: 0.4 / Rsym value: 0.722 / Χ2: 1.029 / % possible all: 100 |
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Processing
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| Refinement | Method to determine structure: MOLECULAR REPLACEMENTStarting model: 5V36 Resolution: 1.73→29.98 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.959 / SU B: 5.242 / SU ML: 0.088 / Cross valid method: THROUGHOUT / ESU R: 0.11 / ESU R Free: 0.105 / 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: 29.547 Å2
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| Refinement step | Cycle: 1 / Resolution: 1.73→29.98 Å
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