+Open data
-Basic information
Entry | Database: PDB / ID: 7y5f | ||||||
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Title | Crystal structure of CmnC in complex with L-homoarginine | ||||||
Components | CmnC | ||||||
Keywords | OXIDOREDUCTASE / hydroxylase | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Saccharothrix mutabilis subsp. capreolus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.52 Å | ||||||
Authors | Hsiao, Y.H. / Huang, S.J. / Lin, E.C. / Lee, Y.C. / 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 | 7y5f.cif.gz | 159.5 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7y5f.ent.gz | 121.7 KB | Display | PDB format |
PDBx/mmJSON format | 7y5f.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Summary document | 7y5f_validation.pdf.gz | 1.2 MB | Display | wwPDB validaton report |
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Full document | 7y5f_full_validation.pdf.gz | 1.2 MB | Display | |
Data in XML | 7y5f_validation.xml.gz | 31.5 KB | Display | |
Data in CIF | 7y5f_validation.cif.gz | 47.3 KB | Display | |
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/y5/7y5f ftp://data.pdbj.org/pub/pdb/validation_reports/y5/7y5f | HTTPS FTP |
-Related structure data
Related structure data | 7vglSC 7vgnC 7y5iC 7y5pC 7yheC 7yw9C 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: 39087.531 Da / Num. of mol.: 2 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 | #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: 2.78 Å3/Da / Density % sol: 55.8 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 0.2M Ammonium acetate, 0.1M Na citrate tribasic dihydrate pH 5.5, 24% v/v Polyethylene glycol 400 |
-Data collection
Diffraction | Mean temperature: 100 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: Jul 31, 2021 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.9732 Å / Relative weight: 1 |
Reflection | Resolution: 1.52→30 Å / Num. obs: 123057 / % possible obs: 98.8 % / Redundancy: 4.5 % / Rmerge(I) obs: 0.035 / Net I/σ(I): 31.9 |
Reflection shell | Resolution: 1.52→1.58 Å / Redundancy: 4.4 % / Rmerge(I) obs: 0.369 / Mean I/σ(I) obs: 2.79 / Num. unique obs: 11857 / CC1/2: 0.928 / % possible all: 95.5 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 7VGL Resolution: 1.52→27.89 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.948 / SU B: 1.287 / SU ML: 0.047 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.076 / ESU R Free: 0.076 / 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: 83.17 Å2 / Biso mean: 17.629 Å2 / Biso min: 5.9 Å2
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Refinement step | Cycle: final / Resolution: 1.52→27.89 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.523→1.562 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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