+Open data
-Basic information
Entry | Database: PDB / ID: 7oll | ||||||
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Title | Dioxygenase AsqJ mutant (V72I) in complex with 2b and Tris | ||||||
Components | Iron/alpha-ketoglutarate-dependent dioxygenase asqJ | ||||||
Keywords | OXIDOREDUCTASE / Quinolone Biosynthesis / Molecular Engineering / Epoxidation / Catalytic Mechanism | ||||||
Function / homology | (-)-cyclopenine synthase / Phytanoyl-CoA dioxygenase / Phytanoyl-CoA dioxygenase (PhyH) / dioxygenase activity / metal ion binding / BROMIDE ION / Chem-CO0 / NICKEL (II) ION / Iron/alpha-ketoglutarate-dependent dioxygenase asqJ Function and homology information | ||||||
Biological species | Emericella nidulans (mold) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.9 Å | ||||||
Authors | Auman, D. / Mader, S.L. / Ecker, F. / Dorst, K. / Braeuer, A. / Widmalm, G. / Groll, M. / Kaila, V.R.I. | ||||||
Citation | Journal: J.Am.Chem.Soc. / Year: 2022 Title: Peroxy Intermediate Drives Carbon Bond Activation in the Dioxygenase AsqJ. Authors: Auman, D. / Ecker, F. / Mader, S.L. / Dorst, K.M. / Brauer, A. / Widmalm, G. / Groll, M. / Kaila, V.R.I. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 7oll.cif.gz | 130.9 KB | Display | PDBx/mmCIF format |
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PDB format | pdb7oll.ent.gz | 100.4 KB | Display | PDB format |
PDBx/mmJSON format | 7oll.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/ol/7oll ftp://data.pdbj.org/pub/pdb/validation_reports/ol/7oll | HTTPS FTP |
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-Related structure data
Related structure data | 7olkC 7olmC 7oloC 7olpC 7olqC 7olrC 7oltC 5dapS 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
-Protein , 1 types, 1 molecules A
#1: Protein | Mass: 33992.883 Da / Num. of mol.: 1 / Mutation: V72I Source method: isolated from a genetically manipulated source Source: (gene. exp.) Emericella nidulans (strain FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139) (mold) Strain: FGSC A4 / ATCC 38163 / CBS 112.46 / NRRL 194 / M139 / Gene: asqJ, AN9227 / Production host: Escherichia coli BL21(DE3) (bacteria) References: UniProt: Q5AR53, Oxidoreductases; Acting on paired donors, with incorporation or reduction of molecular oxygen |
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-Non-polymers , 5 types, 103 molecules
#2: Chemical | ChemComp-NI / | ||
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#3: Chemical | ChemComp-CO0 / ( | ||
#4: Chemical | ChemComp-TRS / | ||
#5: Chemical | #6: Water | ChemComp-HOH / | |
-Details
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: 2.18 Å3/Da / Density % sol: 43.51 % |
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Crystal grow | Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 8.2 / Details: 0.1 M TRIS, 1.25 M LiBr, 28% PEG 6000 |
-Data collection
Diffraction | Mean temperature: 100 K / Serial crystal experiment: N |
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Diffraction source | Source: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å |
Detector | Type: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Apr 7, 2019 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.9→30 Å / Num. obs: 23325 / % possible obs: 98.1 % / Redundancy: 4.4 % / Rmerge(I) obs: 0.047 / Net I/σ(I): 16.9 |
Reflection shell | Resolution: 1.9→2 Å / Rmerge(I) obs: 0.544 / Mean I/σ(I) obs: 2.9 / Num. unique obs: 3303 / % possible all: 99.4 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: 5DAP Resolution: 1.9→30 Å / Cor.coef. Fo:Fc: 0.972 / Cor.coef. Fo:Fc free: 0.963 / SU B: 7.831 / SU ML: 0.097 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.492 / ESU R Free: 0.123 / 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: 76.83 Å2 / Biso mean: 36.994 Å2 / Biso min: 26.37 Å2
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Refinement step | Cycle: final / Resolution: 1.9→30 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.9→1.949 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
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Refinement TLS params. | Method: refined / Origin x: -21.0734 Å / Origin y: -18.2853 Å / Origin z: -13.3065 Å
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