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- PDB-8uar: Rhodococcus ruber Alcohol Dehydrogenase NADH Biomimetic Complex -... -
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Open data
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Basic information
Entry | Database: PDB / ID: 8uar | ||||||
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Title | Rhodococcus ruber Alcohol Dehydrogenase NADH Biomimetic Complex - Compound 4b | ||||||
![]() | Rhodococcus ruber ADH | ||||||
![]() | OXIDOREDUCTASE / Complex / Redox / Biomimetic | ||||||
Function / homology | CITRIC ACID / ISOPROPYL ALCOHOL / : ![]() | ||||||
Biological species | ![]() | ||||||
Method | ![]() ![]() ![]() | ||||||
![]() | Wilson, L.A. / Schenk, G. / Guddat, L.W. / Scott, C. | ||||||
Funding support | ![]()
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![]() | ![]() Title: Structural Characterization of Enzymatic Interactions with Functional Nicotinamide Cofactor Biomimetics Authors: Rocha, R.A. / Wilson, L.A. / Schwartz, B.D. / Warden, A.C. / Guddat, L.W. / Speight, R.E. / Malins, L. / Schenk, G. / Scott, C. | ||||||
History |
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Structure visualization
Structure viewer | Molecule: ![]() ![]() |
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Downloads & links
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Download
PDBx/mmCIF format | ![]() | 737.5 KB | Display | ![]() |
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PDB format | ![]() | 613 KB | Display | ![]() |
PDBx/mmJSON format | ![]() | Tree view | ![]() | |
Others | ![]() |
-Validation report
Summary document | ![]() | 4.6 MB | Display | ![]() |
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Full document | ![]() | 4.7 MB | Display | |
Data in XML | ![]() | 146.1 KB | Display | |
Data in CIF | ![]() | 194.3 KB | Display | |
Arichive directory | ![]() ![]() | HTTPS FTP |
-Related structure data
Related structure data | ![]() 8uajC ![]() 8uasC ![]() 8uatC C: citing same article ( |
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Similar structure data | Similarity search - Function & homology ![]() |
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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
-Protein , 1 types, 12 molecules ABCDEFGHIJKL
#1: Protein | Mass: 37392.473 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) ![]() ![]() ![]() |
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-Non-polymers , 5 types, 70 molecules ![](data/chem/img/ZN.gif)
![](data/chem/img/CIT.gif)
![](data/chem/img/IPA.gif)
![](data/chem/img/HOH.gif)
![](data/chem/img/CIT.gif)
![](data/chem/img/IPA.gif)
![](data/chem/img/HOH.gif)
#2: Chemical | ChemComp-ZN / #3: Chemical | ChemComp-W46 / Mass: 244.289 Da / Num. of mol.: 11 / Source method: obtained synthetically / Formula: C14H16N2O2 / Feature type: SUBJECT OF INVESTIGATION #4: Chemical | ChemComp-CIT / #5: Chemical | ChemComp-IPA / | #6: Water | ChemComp-HOH / | |
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-Details
Has ligand of interest | Y |
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-Experimental details
-Experiment
Experiment | Method: ![]() |
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Sample preparation
Crystal | Density Matthews: 3.77 Å3/Da / Density % sol: 67.34 % |
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Crystal grow | Temperature: 293.15 K / Method: vapor diffusion, hanging drop / pH: 5 Details: 0.1M Sodium Citrate tribasic, pH 5.0, 30% Jeffamine ED-2001 |
-Data collection
Diffraction | Mean temperature: 298 K / Serial crystal experiment: N |
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Diffraction source | Source: ![]() ![]() ![]() |
Detector | Type: ADSC QUANTUM 210r / Detector: CCD / Date: Aug 7, 2022 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.95372 Å / Relative weight: 1 |
Reflection | Resolution: 2.99→49.18 Å / Num. obs: 133770 / % possible obs: 99.5 % / Redundancy: 3.5 % / CC1/2: 0.985 / Rmerge(I) obs: 0.152 / Rpim(I) all: 0.094 / Rrim(I) all: 0.179 / Χ2: 0.57 / Net I/σ(I): 6.2 / Num. measured all: 469362 |
Reflection shell | Resolution: 2.99→3.04 Å / % possible obs: 95.6 % / Redundancy: 3.5 % / Rmerge(I) obs: 0.587 / Num. measured all: 22097 / Num. unique obs: 6345 / CC1/2: 0.737 / Rpim(I) all: 0.363 / Rrim(I) all: 0.691 / Χ2: 0.57 / Net I/σ(I) obs: 1.7 |
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Processing
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Refinement | Method to determine structure: ![]()
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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: 39.986 Å2
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Refinement step | Cycle: 1 / Resolution: 2.99→49.18 Å
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Refine LS restraints |
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