+Open data
-Basic information
Entry | Database: PDB / ID: 6oxj | ||||||
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Title | X-ray crystal structure of Y140F FtmOx1 bound to Fe(II) | ||||||
Components | Verruculogen synthase | ||||||
Keywords | OXIDOREDUCTASE / endoperoxidation / deprenylation / oxygenase / metalloenzyme / fumitremorgin / verruculogen | ||||||
Function / homology | Function and homology information verruculogen synthase / verruculogen biosynthetic process / dioxygenase activity Similarity search - Function | ||||||
Biological species | Neosartorya fumigata (mold) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.55 Å | ||||||
Authors | Dunham, N.P. / Boal, A.K. | ||||||
Funding support | United States, 1items
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Citation | Journal: J.Am.Chem.Soc. / Year: 2019 Title: Hydrogen Donation but not Abstraction by a Tyrosine (Y68) during Endoperoxide Installation by Verruculogen Synthase (FtmOx1). Authors: Dunham, N.P. / Del Rio Pantoja, J.M. / Zhang, B. / Rajakovich, L.J. / Allen, B.D. / Krebs, C. / Boal, A.K. / Bollinger Jr., J.M. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 6oxj.cif.gz | 128.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb6oxj.ent.gz | 97.7 KB | Display | PDB format |
PDBx/mmJSON format | 6oxj.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ox/6oxj ftp://data.pdbj.org/pub/pdb/validation_reports/ox/6oxj | HTTPS FTP |
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-Related structure data
Related structure data | 6oxhC 4zon 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
#1: Protein | Mass: 32774.539 Da / Num. of mol.: 2 / Mutation: Y140F Source method: isolated from a genetically manipulated source Source: (gene. exp.) Neosartorya fumigata (strain ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100) (mold) Strain: ATCC MYA-4609 / Af293 / CBS 101355 / FGSC A1100 / Gene: ftmOx1, ftmF, AFUA_8G00230 / Production host: Escherichia coli (E. coli) / References: UniProt: Q4WAW9, verruculogen synthase #2: Chemical | #3: 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: 2.07 Å3/Da / Density % sol: 40.48 % / Mosaicity: 0.424 ° |
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Crystal grow | Temperature: 293 K / Method: evaporation / pH: 8.5 / Details: PEG4000, magnesium chloride, Tris-HCl |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 0.979 Å | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Mar 1, 2018 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Monochromator: double crystal cryo-cooled Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.979 Å / Relative weight: 1 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.55→50 Å / Num. obs: 75233 / % possible obs: 96.5 % / Redundancy: 4.3 % / Rmerge(I) obs: 0.04 / Rpim(I) all: 0.021 / Rrim(I) all: 0.046 / Χ2: 0.865 / Net I/σ(I): 11.5 / Num. measured all: 322599 | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB entry 4ZON 4zon Resolution: 1.55→59.37 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.923 / SU B: 1.604 / SU ML: 0.06 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.102 / ESU R Free: 0.099 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 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 42.92 Å2 / Biso mean: 14.996 Å2 / Biso min: 6.08 Å2
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Refinement step | Cycle: final / Resolution: 1.55→59.37 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.545→1.585 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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