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Yorodumi- PDB-7yw9: Crystal structure of the triple mutant CmnC-L136Q,S138G,D249Y in ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 7yw9 | ||||||
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Title | Crystal structure of the triple mutant CmnC-L136Q,S138G,D249Y in complex with alpha-KG | ||||||
Components | CmnC | ||||||
Keywords | OXIDOREDUCTASE / hydroxylase / oxygenase | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Saccharothrix mutabilis subsp. capreolus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.76 Å | ||||||
Authors | Huang, S.J. / Hsiao, Y.H. / Lin, E.C. / Hsiao, P.Y. / Chang, C.Y. | ||||||
Funding support | Taiwan, 1items
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Citation | Journal: Front Chem / Year: 2022 Title: Crystal structure of the alpha-ketoglutarate-dependent non-heme iron oxygenase CmnC in capreomycin biosynthesis and its engineering to catalyze hydroxylation of the substrate enantiomer. Authors: Hsiao, Y.H. / Huang, S.J. / Lin, E.C. / Hsiao, P.Y. / Toh, S.I. / Chen, I.H. / Xu, Z. / Lin, Y.P. / Liu, H.J. / Chang, C.Y. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7yw9.cif.gz | 154.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7yw9.ent.gz | 119.3 KB | Display | PDB format |
PDBx/mmJSON format | 7yw9.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/yw/7yw9 ftp://data.pdbj.org/pub/pdb/validation_reports/yw/7yw9 | HTTPS FTP |
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-Related structure data
Related structure data | 7vglC 7vgnC 7y5fC 7y5iC 7y5pC 7yheC 2wboS 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 on special symmetry positions |
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-Components
#1: Protein | Mass: 39120.562 Da / Num. of mol.: 2 / Mutation: L136Q,S138G,D249Y Source method: isolated from a genetically manipulated source Source: (gene. exp.) Saccharothrix mutabilis subsp. capreolus (bacteria) Gene: cmnC / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A6YEH4 #2: Chemical | #3: Chemical | #4: Chemical | ChemComp-DAR / | #5: 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: 2.64 Å3/Da / Density % sol: 53.36 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 20 mM ammonium acetate, 24% v/v polyethylene glycol 400, 0.1 M sodium citrate tribasic dihydrate |
-Data collection
Diffraction | Mean temperature: 80 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: NSRRC / Beamline: BL13B1 / Wavelength: 0.9732 Å |
Detector | Type: ADSC QUANTUM 315r / Detector: CCD / Date: Aug 9, 2022 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9732 Å / Relative weight: 1 |
Reflection | Resolution: 1.75→30 Å / Num. obs: 81412 / % possible obs: 99.9 % / Redundancy: 4.5 % / Rmerge(I) obs: 0.052 / Net I/σ(I): 25.9 |
Reflection shell | Resolution: 1.75→1.81 Å / Redundancy: 4.5 % / Rmerge(I) obs: 0.439 / Mean I/σ(I) obs: 3.07 / Num. unique obs: 8058 / % possible all: 99.8 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2WBO Resolution: 1.76→25.91 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.951 / SU B: 2.161 / SU ML: 0.068 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.109 / ESU R Free: 0.099 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY
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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 max: 80.73 Å2 / Biso mean: 22.33 Å2 / Biso min: 10.74 Å2
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Refinement step | Cycle: final / Resolution: 1.76→25.91 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.76→1.806 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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