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- PDB-1ja9: Crystal structure of 1,3,6,8-tetrahydroxynaphthalene reductase in... -
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Open data
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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 | ||||||
![]() | 1,3,6,8-tetrahydroxynaphthalene reductase | ||||||
![]() | OXIDOREDUCTASE / protein-NADPH-active site inhibitor complex / short chain dehydrogenase | ||||||
Function / homology | ![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Liao, D.-I. / Thompson, J.E. / Fahnestock, S. / Valent, B. / Jordan, D.B. | ||||||
![]() | ![]() 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: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 68 KB | Display | ![]() |
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PDB format | ![]() | 48.2 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 476.4 KB | Display | ![]() |
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Full document | ![]() | 480.5 KB | Display | |
Data in XML | ![]() | 7.5 KB | Display | |
Data in CIF | ![]() | 11.9 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 1g0oS S: Starting model for refinement |
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Similar structure data |
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Links
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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.) ![]() ![]() ![]() |
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#2: Chemical | ChemComp-NDP / |
#3: Chemical | ChemComp-PYQ / |
#4: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: ![]() |
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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: ![]() ![]() ![]() |
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 |
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Processing
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Refinement | Method to determine structure: ![]() 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: ![]() | ||||||||||||||||||||
Refinement | *PLUS Highest resolution: 1.5 Å / Lowest resolution: 30 Å / σ(F): 2 / Rfactor obs: 0.189 | ||||||||||||||||||||
Solvent computation | *PLUS | ||||||||||||||||||||
Displacement parameters | *PLUS |