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Yorodumi- PDB-4dlc: Crystal Structure of Trypanosoma brucei dUTPase with dUMP, MgF3- ... -
+Open data
-Basic information
Entry | Database: PDB / ID: 4dlc | ||||||
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Title | Crystal Structure of Trypanosoma brucei dUTPase with dUMP, MgF3- transition state analogue, and Mg2+ | ||||||
Components | Deoxyuridine triphosphataseDUTP diphosphatase | ||||||
Keywords | HYDROLASE / all alpha NTP pyrophosphohydrolase / all alpha NTP pyrophosphatase | ||||||
Function / homology | Function and homology information dUTP diphosphatase / dUTP diphosphatase activity / nucleoplasm / metal ion binding / cytosol Similarity search - Function | ||||||
Biological species | Trypanosoma brucei (eukaryote) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / REFINED 4DKB / Resolution: 1.759 Å | ||||||
Authors | Hemsworth, G.R. / Gonzalez-Pacanowska, D. / Wilson, K.S. | ||||||
Citation | Journal: Biochem.J. / Year: 2013 Title: On the catalytic mechanism of dimeric dUTPases. Authors: Hemsworth, G.R. / Gonzalez-Pacanowska, D. / Wilson, K.S. | ||||||
History |
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-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 4dlc.cif.gz | 66.3 KB | Display | PDBx/mmCIF format |
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PDB format | pdb4dlc.ent.gz | 45.2 KB | Display | PDB format |
PDBx/mmJSON format | 4dlc.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/dl/4dlc ftp://data.pdbj.org/pub/pdb/validation_reports/dl/4dlc | HTTPS FTP |
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-Related structure data
Related structure data | 4dk2C 4dk4C 4dkbSC 4dl8C C: citing same article (ref.) S: Starting model for refinement |
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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: 32204.271 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma brucei (eukaryote) / Strain: 427 / Gene: Tb927.7.5160 / Plasmid: pET-YSBLLIC / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q57ZH3, dUTP diphosphatase | ||
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#2: Chemical | ChemComp-UMP / | ||
#3: Chemical | ChemComp-MGF / | ||
#4: Chemical | #5: 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: 2.24 Å3/Da / Density % sol: 45.03 % |
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Crystal grow | Temperature: 290 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: 0.2 M sodium/potassium tartrate, 0.1 M Bis-Tris propane, pH 8.5, 20% PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 290K |
-Data collection
Diffraction | Mean temperature: 100 K | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
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Diffraction source | Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.976 Å | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Detector | Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 11, 2011 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation | Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Radiation wavelength | Wavelength: 0.976 Å / Relative weight: 1 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection | Resolution: 1.759→48.281 Å / Num. all: 29775 / Num. obs: 29775 / % possible obs: 99.8 % / Observed criterion σ(F): 1 / Observed criterion σ(I): 1 / Redundancy: 12.7 % / Biso Wilson estimate: 24.1 Å2 / Rmerge(I) obs: 0.073 / Rsym value: 0.073 / Net I/σ(I): 22 | ||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Reflection shell | Diffraction-ID: 1
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-Processing
Software |
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Refinement | Method to determine structure: REFINED 4DKB Starting model: PDB ENTRY 4DKB Resolution: 1.759→48.28 Å / Cor.coef. Fo:Fc: 0.966 / Cor.coef. Fo:Fc free: 0.95 / WRfactor Rfree: 0.1808 / WRfactor Rwork: 0.1581 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8864 / SU B: 1.728 / SU ML: 0.056 / SU R Cruickshank DPI: 0.0909 / SU Rfree: 0.0909 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.091 / ESU R Free: 0.091 / Stereochemistry target values: MAXIMUM LIKELIHOOD 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: 1.4 Å / Solvent model: MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso max: 500 Å2 / Biso mean: 26.3871 Å2 / Biso min: 10.73 Å2
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Refinement step | Cycle: LAST / Resolution: 1.759→48.28 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.759→1.805 Å / Total num. of bins used: 20
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