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Yorodumi- PDB-6ow0: Crystal structure of mithramycin 3-side chain keto-reductase MtmW... -
+Open data
-Basic information
Entry | Database: PDB / ID: 6ow0 | ||||||
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Title | Crystal structure of mithramycin 3-side chain keto-reductase MtmW in complex with NAD+ and PEG | ||||||
Components | MtmW | ||||||
Keywords | OXIDOREDUCTASE / Natural product / Biosynthesis / Aureolic acid / Reductase | ||||||
Function / homology | NADP-dependent oxidoreductase domain / Aldo/keto reductase family / NADP-dependent oxidoreductase domain superfamily / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / DI(HYDROXYETHYL)ETHER / Putative side chain reductase Function and homology information | ||||||
Biological species | Streptomyces argillaceus (bacteria) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.67 Å | ||||||
Authors | Hou, C. / Yu, X. / Rohr, J. / Tsodikov, O.V. | ||||||
Funding support | United States, 1items
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Citation | Journal: Angew.Chem.Int.Ed.Engl. / Year: 2020 Title: Discovery of a Cryptic Intermediate in Late Steps of Mithramycin Biosynthesis. Authors: Wheeler, R. / Yu, X. / Hou, C. / Mitra, P. / Chen, J.M. / Herkules, F. / Ivanov, D.N. / Tsodikov, O.V. / Rohr, J. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6ow0.cif.gz | 137.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6ow0.ent.gz | 105.8 KB | Display | PDB format |
PDBx/mmJSON format | 6ow0.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ow/6ow0 ftp://data.pdbj.org/pub/pdb/validation_reports/ow/6ow0 | HTTPS FTP |
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-Related structure data
Related structure data | 6ovqC 6ovxSC 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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2 |
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Unit cell |
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Details | As per the authors gel filtration cannot exclude a possibility of an octamer |
-Components
#1: Protein | Mass: 36337.352 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Streptomyces argillaceus (bacteria) / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q194Q1*PLUS #2: Chemical | ChemComp-PEG / | #3: Chemical | #4: Chemical | #5: 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: 2.87 Å3/Da / Density % sol: 57.15 % |
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Crystal grow | Temperature: 295 K / Method: vapor diffusion, hanging drop / pH: 7 / Details: 19% PEG400, 0.1 M Hepes, 7.0, 0.2 M CaCl2. |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å |
Detector | Type: RAYONIX MX300-HS / Detector: CCD / Date: Nov 15, 2017 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 2.65→50 Å / Num. obs: 24728 / % possible obs: 99.9 % / Redundancy: 7.1 % / Rmerge(I) obs: 0.16 / Rpim(I) all: 0.066 / Net I/σ(I): 15.4 |
Reflection shell | Resolution: 2.65→2.7 Å / Redundancy: 7.3 % / Rmerge(I) obs: 0.809 / Num. unique obs: 1208 / Rpim(I) all: 0.329 / % possible all: 100 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 6OVX Resolution: 2.67→35 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.921 / SU B: 11.842 / SU ML: 0.236 / Cross valid method: THROUGHOUT / ESU R: 0.591 / ESU R Free: 0.287 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 41.359 Å2
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Refinement step | Cycle: 1 / Resolution: 2.67→35 Å
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Refine LS restraints |
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