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Yorodumi- PDB-7r3d: CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7r3d | ||||||
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Title | CRYSTAL STRUCTURE OF E.coli ALCOHOL DEHYDROGENASE - FucO MUTANT N151G, L259V COMPLEXED WITH FE, NADH, AND GLYCEROL (Absence of Nicotinamide ring) | ||||||
Components | Lactaldehyde reductase | ||||||
Keywords | OXIDOREDUCTASE / FucO / NADH / Dehydrogenase / aldehyde reductase | ||||||
Function / homology | Function and homology information lactaldehyde reductase / R-lactaldehyde reductase activity / S-lactaldehyde reductase activity / fucose catabolic process / alcohol dehydrogenase (NAD+) activity / metal ion binding Similarity search - Function | ||||||
Biological species | Escherichia coli str. K-12 substr. MG1655 (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.4 Å | ||||||
Authors | Sridhar, S. / Kiema, T.R. / Wierenga, R. / Widersten, M. | ||||||
Funding support | Sweden, 1items
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Citation | Journal: Febs J. / Year: 2023 Title: Structures of lactaldehyde reductase, FucO, link enzyme activity to hydrogen bond networks and conformational dynamics. Authors: Zavarise, A. / Sridhar, S. / Kiema, T.R. / Wierenga, R.K. / Widersten, M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7r3d.cif.gz | 308.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7r3d.ent.gz | Display | PDB format | |
PDBx/mmJSON format | 7r3d.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7r3d_validation.pdf.gz | 1.6 MB | Display | wwPDB validaton report |
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Full document | 7r3d_full_validation.pdf.gz | 1.6 MB | Display | |
Data in XML | 7r3d_validation.xml.gz | 32.5 KB | Display | |
Data in CIF | 7r3d_validation.cif.gz | 49.6 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/r3/7r3d ftp://data.pdbj.org/pub/pdb/validation_reports/r3/7r3d | HTTPS FTP |
-Related structure data
Related structure data | 7qnfC 7qniC 7qnjC 7r0pC 7r5tC 1rrmS S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | Similarity search - Function & homologyF&H Search |
-Links
-Assembly
Deposited unit |
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1 |
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Unit cell |
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-Components
#1: Protein | Mass: 41464.230 Da / Num. of mol.: 2 / Mutation: N151G, L259V, S315G Source method: isolated from a genetically manipulated source Source: (gene. exp.) Escherichia coli str. K-12 substr. MG1655 (bacteria) Gene: fucO, Z4116, ECs3659 Production host: Escherichia coli str. K-12 substr. MG1655 (bacteria) Strain (production host): XL1-Blue / References: UniProt: P0A9S2, lactaldehyde reductase #2: Chemical | #3: Chemical | #4: Water | ChemComp-HOH / | Has ligand of interest | 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: 2.24 Å3/Da / Density % sol: 45.09 % |
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Crystal grow | Temperature: 295.15 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: 0.1M Bistris pH 5.5; 25% Polyethylene glycol 8000; 0.2M ammonium formate 9.25 mg/ml dissolved in 20mM Tris-HCl, pH7.5 that was supplemented with 0.5mM Fe and 10mM NADH and incubated for 10 ...Details: 0.1M Bistris pH 5.5; 25% Polyethylene glycol 8000; 0.2M ammonium formate 9.25 mg/ml dissolved in 20mM Tris-HCl, pH7.5 that was supplemented with 0.5mM Fe and 10mM NADH and incubated for 10 min at room temperature. |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: Diamond / Beamline: I24 / Wavelength: 0.9999 Å |
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: May 11, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9999 Å / Relative weight: 1 |
Reflection | Resolution: 1.4→48.53 Å / Num. obs: 141933 / % possible obs: 99 % / Redundancy: 3.12 % / Biso Wilson estimate: 16.97 Å2 / CC1/2: 0.997 / Rpim(I) all: 0.038 / Net I/σ(I): 10.9 |
Reflection shell | Resolution: 1.4→1.42 Å / Redundancy: 2.86 % / Mean I/σ(I) obs: 2.2 / Num. unique obs: 6998 / CC1/2: 0.807 / Rpim(I) all: 0.405 / % possible all: 99 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 1RRM Resolution: 1.4→48.53 Å / Cor.coef. Fo:Fc: 0.978 / Cor.coef. Fo:Fc free: 0.967 / SU B: 1.088 / SU ML: 0.042 / Cross valid method: FREE R-VALUE / ESU R: 0.054 / ESU R Free: 0.056 Details: Hydrogens have been added in their 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 BULK SOLVENT | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 18.664 Å2
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Refinement step | Cycle: LAST / Resolution: 1.4→48.53 Å
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Refine LS restraints |
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LS refinement shell |
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