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Yorodumi- PDB-3o3o: (R)-2-hydroxyisocaproyl-CoA dehydratase in complex with (R)-2-hyd... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3o3o | ||||||
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Title | (R)-2-hydroxyisocaproyl-CoA dehydratase in complex with (R)-2-hydroxyisocaproate | ||||||
Components |
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Keywords | LYASE / atypical dehydratase | ||||||
Function / homology | Function and homology information (R)-2-hydroxyisocaproyl-CoA dehydratase / L-leucine metabolic process / hydro-lyase activity / 4 iron, 4 sulfur cluster binding / metal ion binding Similarity search - Function | ||||||
Biological species | Clostridium difficile (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å | ||||||
Authors | Knauer, S.H. / Buckel, W. / Dobbek, H. | ||||||
Citation | Journal: J.Am.Chem.Soc. / Year: 2011 Title: Structural Basis for Reductive Radical Formation and Electron Recycling in (R)-2-Hydroxyisocaproyl-CoA Dehydratase. Authors: Knauer, S.H. / Buckel, W. / Dobbek, H. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3o3o.cif.gz | 330.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3o3o.ent.gz | 265.3 KB | Display | PDB format |
PDBx/mmJSON format | 3o3o.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/o3/3o3o ftp://data.pdbj.org/pub/pdb/validation_reports/o3/3o3o | HTTPS FTP |
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-Related structure data
Related structure data | 3o3mSC 3o3nC S: Starting model for refinement C: citing same article (ref.) |
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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
-Protein , 2 types, 2 molecules AB
#1: Protein | Mass: 46383.852 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium difficile (bacteria) / Gene: hadB / Plasmid: pASK-IBA 3 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) CodoPlus-RIL / References: UniProt: Q5U924 |
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#2: Protein | Mass: 43621.109 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Clostridium difficile (bacteria) / Gene: hadC / Plasmid: pASK-IBA 3 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 (DE3) CodonPlus-RIL / References: UniProt: Q5U923 |
-Non-polymers , 4 types, 770 molecules
#3: Chemical | #4: Chemical | ChemComp-2RH / ( | #5: Chemical | ChemComp-H2S / | #6: Water | ChemComp-HOH / | |
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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: 2.31 Å3/Da / Density % sol: 46.85 % |
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Crystal grow | Temperature: 290 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: The dehydratase was cocrystallized by incubation with 5 mM (R)-2-hydroxyisocaproate 10 minutes prior to crystallization. Reservoir solution: 23 % PEG 3350, 0.1M Bis-Tris, pH 6.5, VAPOR ...Details: The dehydratase was cocrystallized by incubation with 5 mM (R)-2-hydroxyisocaproate 10 minutes prior to crystallization. Reservoir solution: 23 % PEG 3350, 0.1M Bis-Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 290K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: BESSY / Beamline: 14.2 / Wavelength: 0.91841 Å |
Detector | Type: RAYONIX MX-225 / Detector: CCD / Date: Jul 24, 2008 Details: Double crystal monochromator with 2 sets of mirrors |
Radiation | Monochromator: double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.91841 Å / Relative weight: 1 |
Reflection | Resolution: 1.994→30 Å / Num. all: 57440 / Num. obs: 55143 / % possible obs: 96 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 3.6 % / Rsym value: 0.09 / Net I/σ(I): 9.25 |
Reflection shell | Resolution: 1.994→2.1 Å / Redundancy: 2.4 % / Mean I/σ(I) obs: 3.04 / Rsym value: 0.277 / % possible all: 88.9 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB entry 3O3M Resolution: 2→29.072 Å / SU ML: 0.28 / σ(F): 1.99 / Phase error: 26.29 / Stereochemistry target values: ML
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Solvent computation | Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 82.242 Å2 / ksol: 0.325 e/Å3 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters |
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Refinement step | Cycle: LAST / Resolution: 2→29.072 Å
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Refine LS restraints |
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LS refinement shell |
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Refinement TLS params. | Method: refined / Refine-ID: X-RAY DIFFRACTION
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Refinement TLS group |
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