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- PDB-1kqc: Structure of Nitroreductase from E. cloacae Complex with Inhibito... -
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Open data
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Basic information
Entry | Database: PDB / ID: 1kqc | ||||||
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Title | Structure of Nitroreductase from E. cloacae Complex with Inhibitor Acetate | ||||||
![]() | OXYGEN-INSENSITIVE NAD(P)H NITROREDUCTASE | ||||||
![]() | OXIDOREDUCTASE / nitroreductase / flavin / acetate | ||||||
Function / homology | ![]() 2,4,6-trinitrotoluene catabolic process / Oxidoreductases / oxidoreductase activity / cytosol Similarity search - Function | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() | ||||||
![]() | Haynes, C.A. / Koder, R.L. / Miller, A.F. / Rodgers, D.W. | ||||||
![]() | ![]() Title: Structures of nitroreductase in three states: effects of inhibitor binding and reduction. Authors: Haynes, C.A. / Koder, R.L. / Miller, A.F. / Rodgers, D.W. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 186.2 KB | Display | ![]() |
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PDB format | ![]() | 148.9 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 1.7 MB | Display | ![]() |
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Full document | ![]() | 1.7 MB | Display | |
Data in XML | ![]() | 39.6 KB | Display | |
Data in CIF | ![]() | 53.6 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
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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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Details | Dimer. Chains A and B represent one dimer, chains C and D represent the other dimer; both dimers are in the asymmetric unit. We are depositing all four monomers. |
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Components
#1: Protein | Mass: 23982.178 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() #2: Chemical | ChemComp-ACT / #3: Chemical | ChemComp-FMN / #4: Water | ChemComp-HOH / | |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 2.12 Å3/Da / Density % sol: 42.05 % | |||||||||||||||||||||||||||||||||||||||||||||||||
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 4.8 Details: homopipes, acetate, PEG 4000, pH 4.8, 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: 115 K |
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Diffraction source | Source: ![]() |
Detector | Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Nov 10, 2000 / Details: graded multi-layer |
Radiation | Monochromator: Ni Filter / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1.5418 Å / Relative weight: 1 |
Reflection | Resolution: 1.8→20 Å / Num. all: 74317 / Num. obs: 59095 / % possible obs: 0.795 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 4.77 % / Rmerge(I) obs: 0.052 / Net I/σ(I): 28.3 |
Reflection shell | Resolution: 1.8→1.88 Å / Redundancy: 4.28 % / Rmerge(I) obs: 0.278 / Mean I/σ(I) obs: 4.8 / % possible all: 0.875 |
Reflection | *PLUS Lowest resolution: 20 Å / % possible obs: 92 % |
Reflection shell | *PLUS Highest resolution: 1.8 Å / % possible obs: 87.5 % |
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Processing
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Refinement | Method to determine structure: ![]()
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Refinement step | Cycle: LAST / Resolution: 1.8→20 Å
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Refine LS restraints |
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Software | *PLUS Name: CNS / Classification: refinement | |||||||||||||||||||||||||
Refinement | *PLUS Highest resolution: 1.8 Å / Lowest resolution: 20 Å / σ(F): 0 / % reflection Rfree: 10 % / Rfactor obs: 0.188 | |||||||||||||||||||||||||
Solvent computation | *PLUS | |||||||||||||||||||||||||
Displacement parameters | *PLUS | |||||||||||||||||||||||||
Refine LS restraints | *PLUS
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