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Yorodumi- PDB-3b30: Crystal Structure of F. graminearum TRI101 complexed with Ethyl C... -
+Open data
-Basic information
Entry | Database: PDB / ID: 3b30 | ||||||
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Title | Crystal Structure of F. graminearum TRI101 complexed with Ethyl Coenzyme A | ||||||
Components | Trichothecene 3-O-acetyltransferase | ||||||
Keywords | TRANSFERASE / acetyltransferase / BAHD superfamily / trichothecene / deoxynivalenol / T-2 / acetyl CoA / Fusarium / TRI101 | ||||||
Function / homology | Function and homology information | ||||||
Biological species | Gibberella zeae (fungus) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.97 Å | ||||||
Authors | Garvey, G.S. / Rayment, I. | ||||||
Citation | Journal: J.Biol.Chem. / Year: 2008 Title: Structural and Functional Characterization of the TRI101 Trichothecene 3-O-Acetyltransferase from Fusarium sporotrichioides and Fusarium graminearum: KINETIC INSIGHTS TO COMBATING FUSARIUM HEAD BLIGHT Authors: Garvey, G.S. / McCormick, S.P. / Rayment, I. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 3b30.cif.gz | 107.4 KB | Display | PDBx/mmCIF format |
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PDB format | pdb3b30.ent.gz | 80.6 KB | Display | PDB format |
PDBx/mmJSON format | 3b30.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/b3/3b30 ftp://data.pdbj.org/pub/pdb/validation_reports/b3/3b30 | HTTPS FTP |
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-Related structure data
Related structure data | 2rktC 2rkvC 2zbaSC 3b2sC 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 on special symmetry positions |
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-Components
#1: Protein | Mass: 49449.086 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Gibberella zeae (fungus) / Strain: PH-1 / Gene: Tri101 / Plasmid details: rTEV cleavable N terminal His Tag / Plasmid: pET31b / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta(DE3) / References: UniProt: Q9HDE2, UniProt: O42692*PLUS |
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#2: Chemical | ChemComp-ETB / |
#3: Chemical | ChemComp-MPO / |
#4: Water | ChemComp-HOH / |
-Experimental details
-Experiment
Experiment | Method: X-RAY DIFFRACTION / Number of used crystals: 1 |
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-Sample preparation
Crystal | Density Matthews: 3.12 Å3/Da / Density % sol: 60.58 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 6.9 Details: 2.1M sodium malonate, 100 mM 3-N-morpholino propanesulfonic acid, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: APS / Beamline: 19-BM / Wavelength: 0.97907 Å |
Detector | Detector: CCD |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 0.97907 Å / Relative weight: 1 |
Reflection | Resolution: 1.97→50 Å / Num. obs: 612294 / % possible obs: 99.9 % / Redundancy: 7.3 % / Biso Wilson estimate: 17.2 Å2 / Rmerge(I) obs: 0.079 / Net I/σ(I): 19.7 |
Reflection shell | Resolution: 1.97→2.04 Å / Redundancy: 6.5 % / Rmerge(I) obs: 0.079 / Mean I/σ(I) obs: 19.7 / % possible all: 99.3 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: PDB entry 2ZBA Resolution: 1.97→35.14 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.929 / SU B: 2.752 / SU ML: 0.08 / Cross valid method: THROUGHOUT / ESU R: 0.138 / ESU R Free: 0.125 / Stereochemistry target values: MAXIMUM LIKELIHOOD
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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: 14.887 Å2
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Refinement step | Cycle: LAST / Resolution: 1.97→35.14 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.97→2.023 Å / Total num. of bins used: 20
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