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Yorodumi- PDB-8a3n: Geissoschizine synthase from Catharanthus roseus - binary complex... -
+Open data
-Basic information
Entry | Database: PDB / ID: 8a3n | |||||||||
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Title | Geissoschizine synthase from Catharanthus roseus - binary complex with NADP+ | |||||||||
Components | Geissoschizine synthase | |||||||||
Keywords | OXIDOREDUCTASE / medium-chain alcohol dehydrogenase / iminium reduction / natural product biosynthesis | |||||||||
Function / homology | Function and homology information geissoschizine dehydrogenase / geissoschizine dehydrogenase activity / indole alkaloid metabolic process / response to silver ion / response to jasmonic acid / zinc ion binding Similarity search - Function | |||||||||
Biological species | Catharanthus roseus (Madagascar periwinkle) | |||||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å | |||||||||
Authors | Langley, C. / Tatsis, E. / Hong, B. / Nakamura, Y. / Kamileen, M.O. / Paetz, C. / Stevenson, C.E.M. / Basquin, J. / Lawson, D.M. / Caputi, L. / O'Connor, S.E. | |||||||||
Funding support | European Union, United Kingdom, 2items
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Citation | Journal: Angew.Chem.Int.Ed.Engl. / Year: 2022 Title: Expansion of the Catalytic Repertoire of Alcohol Dehydrogenases in Plant Metabolism. Authors: Langley, C. / Tatsis, E. / Hong, B. / Nakamura, Y. / Paetz, C. / Stevenson, C.E.M. / Basquin, J. / Lawson, D.M. / Caputi, L. / O'Connor, S.E. | |||||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 8a3n.cif.gz | 279.8 KB | Display | PDBx/mmCIF format |
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PDB format | pdb8a3n.ent.gz | 224.5 KB | Display | PDB format |
PDBx/mmJSON format | 8a3n.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/a3/8a3n ftp://data.pdbj.org/pub/pdb/validation_reports/a3/8a3n | HTTPS FTP |
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-Related structure data
Related structure data | 8b1vC 8b25C 8b26C 8b27C 5fi3S 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: 39587.574 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Details: Native N-terminal MET is replaced by a GLY-PRO dipeptide left over from cleavage of the affinity tag Source: (gene. exp.) Catharanthus roseus (Madagascar periwinkle) Gene: GS, ADH14, Caros006689 / Plasmid: POPINF / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): SOLUBL21 / References: UniProt: W8JWW7, geissoschizine dehydrogenase #2: Chemical | #3: Chemical | ChemComp-ZN / #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: 2.26 Å3/Da / Density % sol: 45.5 % / Description: NULL |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8 / Details: NULL |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | ||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.9762 Å | ||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Aug 1, 2016 | ||||||||||||||||||||||||||||||
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.9762 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||
Reflection | Resolution: 2→63.84 Å / Num. obs: 46753 / % possible obs: 98.7 % / Redundancy: 6.4 % / Biso Wilson estimate: 19.2 Å2 / CC1/2: 0.986 / Rmerge(I) obs: 0.172 / Rpim(I) all: 0.075 / Rrim(I) all: 0.188 / Net I/σ(I): 9.8 | ||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 5FI3 Resolution: 2→63.84 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.928 / SU B: 8.709 / SU ML: 0.128 / SU R Cruickshank DPI: 0.2123 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.212 / ESU R Free: 0.169 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
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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: 69.16 Å2 / Biso mean: 27.11 Å2 / Biso min: 12.49 Å2
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Refinement step | Cycle: final / Resolution: 2→63.84 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 2→2.052 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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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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