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Yorodumi- PDB-2f67: Crystal structure of Nucleoside 2-deoxyribosyltransferase from Tr... -
+Open data
-Basic information
Entry | Database: PDB / ID: 2f67 | ||||||
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Title | Crystal structure of Nucleoside 2-deoxyribosyltransferase from Trypanosoma brucei at 1.6 A resolution with BENZO[CD]INDOL-2(1H)-ONE bound | ||||||
Components | Nucleoside 2-deoxyribosyltransferase | ||||||
Keywords | TRANSFERASE / SGPP / Structural GENOMICS / PSI / PROTEIN STRUCTURE INITIATIVE NDRT / Nucleoside 2-deoxyribosyltransferase / Trypanosoma brucei / Structural Genomics of Pathogenic Protozoa Consortium | ||||||
Function / homology | Function and homology information deoxyribonucleoside 5'-monophosphate N-glycosidase activity / deoxyribonucleoside monophosphate catabolic process / nucleus Similarity search - Function | ||||||
Biological species | Trypanosoma brucei (eukaryote) | ||||||
Method | X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.6 Å | ||||||
Authors | Bosch, J. / Robien, M.A. / Hol, W.G.J. / Structural Genomics of Pathogenic Protozoa Consortium (SGPP) | ||||||
Citation | Journal: J.Med.Chem. / Year: 2006 Title: Using fragment cocktail crystallography to assist inhibitor design of Trypanosoma brucei nucleoside 2-deoxyribosyltransferase. Authors: Bosch, J. / Robien, M.A. / Mehlin, C. / Boni, E. / Riechers, A. / Buckner, F.S. / Van Voorhis, W.C. / Myler, P.J. / Worthey, E.A. / DeTitta, G. / Luft, J.R. / Lauricella, A. / Gulde, S. / ...Authors: Bosch, J. / Robien, M.A. / Mehlin, C. / Boni, E. / Riechers, A. / Buckner, F.S. / Van Voorhis, W.C. / Myler, P.J. / Worthey, E.A. / DeTitta, G. / Luft, J.R. / Lauricella, A. / Gulde, S. / Anderson, L.A. / Kalyuzhniy, O. / Neely, H.M. / Ross, J. / Earnest, T.N. / Soltis, M. / Schoenfeld, L. / Zucker, F. / Merritt, E.A. / Fan, E. / Verlinde, C.L. / Hol, W.G.J. | ||||||
History |
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Remark 999 | SEQUENCE Authors state that there are two independent sequence confirmations of two different ...SEQUENCE Authors state that there are two independent sequence confirmations of two different clones which clearly show the sequence as given. Authors also have expressed multiple clones at different times and all of these batches show the same electron density for these residues. |
-Structure visualization
Structure viewer | Molecule: MolmilJmol/JSmol |
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-Downloads & links
-Download
PDBx/mmCIF format | 2f67.cif.gz | 86.7 KB | Display | PDBx/mmCIF format |
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PDB format | pdb2f67.ent.gz | 66 KB | Display | PDB format |
PDBx/mmJSON format | 2f67.json.gz | Tree view | PDBx/mmJSON format | |
Others | Other downloads |
-Validation report
Arichive directory | https://data.pdbj.org/pub/pdb/validation_reports/f6/2f67 ftp://data.pdbj.org/pub/pdb/validation_reports/f6/2f67 | HTTPS FTP |
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-Related structure data
Related structure data | 2a0kSC 2f2tC 2f62C 2f64C S: Starting model for refinement C: citing same article (ref.) |
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Similar structure data | |
Other databases |
-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: 18664.066 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Trypanosoma brucei (eukaryote) / Gene: Tb05.30H13.400 / Plasmid: PET14B / Production host: Escherichia coli (E. coli) / Strain (production host): BL21STAR(DE3) References: UniProt: Q57VC7, nucleoside deoxyribosyltransferase #2: Chemical | #3: Chemical | #4: Chemical | #5: 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: 2.57 Å3/Da / Density % sol: 52.17 % |
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Crystal grow | Temperature: 277 K / Method: vapor diffusion, sitting drop / pH: 4.6 Details: 30 % PEG MME 2000, 0.2 ammonium sulfate, 0.1 sodium acetate trihydrate pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
-Data collection
Diffraction | Mean temperature: 100 K |
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Diffraction source | Source: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 1 Å |
Detector | Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 6, 2005 |
Radiation | Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray |
Radiation wavelength | Wavelength: 1 Å / Relative weight: 1 |
Reflection | Resolution: 1.6→30 Å / Num. obs: 42601 / % possible obs: 89.94 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 3.5 % / Biso Wilson estimate: 20.35 Å2 / Rsym value: 0.094 / Net I/σ(I): 7.8 |
Reflection shell | Resolution: 1.6→1.686 Å / Redundancy: 2.6 % / Mean I/σ(I) obs: 2.5 / Num. unique all: 3828 / Rsym value: 0.282 / % possible all: 55.95 |
-Processing
Software |
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Refinement | Method to determine structure: MOLECULAR REPLACEMENT Starting model: pdb entry 2A0K Resolution: 1.6→30 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.939 / SU B: 2.525 / SU ML: 0.047 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.092 / ESU R Free: 0.092 / 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: BABINET MODEL WITH MASK | |||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||||
Displacement parameters | Biso mean: 20.065 Å2
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Refinement step | Cycle: LAST / Resolution: 1.6→30 Å
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Refine LS restraints |
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LS refinement shell | Resolution: 1.6→1.686 Å / Total num. of bins used: 10
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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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