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Yorodumi- PDB-1ja9: Crystal structure of 1,3,6,8-tetrahydroxynaphthalene reductase in... -
+Open data
-Basic information
Entry | Database: PDB / ID: 1ja9 | ||||||
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Title | Crystal structure of 1,3,6,8-tetrahydroxynaphthalene reductase in complex with NADPH and pyroquilon | ||||||
Components | 1,3,6,8-tetrahydroxynaphthalene reductase | ||||||
Keywords | OXIDOREDUCTASE / protein-NADPH-active site inhibitor complex / short chain dehydrogenase | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Magnaporthe grisea (fungus) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.5 Å | ||||||
Authors | Liao, D.-I. / Thompson, J.E. / Fahnestock, S. / Valent, B. / Jordan, D.B. | ||||||
Citation | Journal: Biochemistry / Year: 2001 Title: A structural account of substrate and inhibitor specificity differences between two naphthol reductases. Authors: Liao, D.I. / Thompson, J.E. / Fahnestock, S. / Valent, B. / Jordan, D.B. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 1ja9.cif.gz | 68 KB | Display | PDBx/mmCIF format |
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PDB format | pdb1ja9.ent.gz | 48.2 KB | Display | PDB format |
PDBx/mmJSON format | 1ja9.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ja/1ja9 ftp://data.pdbj.org/pub/pdb/validation_reports/ja/1ja9 | HTTPS FTP |
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-Related structure data
Related structure data | 1g0oS 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: 28670.631 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Magnaporthe grisea (fungus) / Gene: RICE BLAST FUNGUS / Plasmid: pFA168 / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q9HFV6 |
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#2: Chemical | ChemComp-NDP / |
#3: Chemical | ChemComp-PYQ / |
#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: 2.79 Å3/Da / Density % sol: 55.89 % | ||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7.4 Details: Li2SO4, HEPES, pH 7.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K | ||||||||||||||||||||||||||||||||||||||||||
Crystal grow | *PLUS Temperature: 4 ℃ / pH: 7 | ||||||||||||||||||||||||||||||||||||||||||
Components of the solutions | *PLUS
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-Data collection
Diffraction | Mean temperature: 93 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 5ID-B / Wavelength: 0.963 Å |
Detector | Type: MARRESEARCH / Detector: CCD / Date: Feb 5, 1998 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.963 Å / Relative weight: 1 |
Reflection | Resolution: 1.5→30 Å / Num. all: 51109 / Num. obs: 487876 / % possible obs: 97.5 % / Observed criterion σ(I): -3 / Redundancy: 9.5 % / Rmerge(I) obs: 0.079 / Net I/σ(I): 22.8 |
Reflection shell | Resolution: 1.5→1.53 Å / Redundancy: 3 % / Rmerge(I) obs: 0.38 / Mean I/σ(I) obs: 1.9 / % possible all: 71.6 |
Reflection | *PLUS Lowest resolution: 30 Å / Num. obs: 51109 / Num. measured all: 487876 |
Reflection shell | *PLUS Highest resolution: 1.5 Å / % possible obs: 71.6 % / Rmerge(I) obs: 0.381 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1G0O with NADPH and pyroquilon removed from the model. Resolution: 1.5→30 Å / σ(F): 2 / Stereochemistry target values: Engh & Huber
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Refinement step | Cycle: LAST / Resolution: 1.5→30 Å
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Refine LS restraints |
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Software | *PLUS Name: X-PLOR / Version: 3.1 / Classification: refinement | ||||||||||||||||||||
Refinement | *PLUS Highest resolution: 1.5 Å / Lowest resolution: 30 Å / σ(F): 2 / Rfactor obs: 0.189 | ||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||
Displacement parameters | *PLUS |