3ARA
Discovery of Novel Uracil Derivatives as Potent Human dUTPase Inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL32B2 |
| Synchrotron site | SPring-8 |
| Beamline | BL32B2 |
| Temperature [K] | 98 |
| Detector technology | IMAGE PLATE |
| Collection date | 2006-07-01 |
| Detector | RIGAKU RAXIS V |
| Wavelength(s) | 1 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 81.890, 83.263, 89.662 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.010 - 1.700 |
| R-factor | 0.215 |
| Rwork | 0.214 |
| R-free | 0.24038 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.029 |
| RMSD bond angle | 2.256 |
| Data reduction software | CrystalClear |
| Data scaling software | CrystalClear |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.5.0072) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.048 | 0.210 |
| Number of reflections | 66325 | |
| <I/σ(I)> | 2.6 | |
| Completeness [%] | 97.5 | 99.5 |
| Redundancy | 5.19 | 4.81 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 298 | 15%~20% PEG 4000, 0.05M Tris buffer, 0.05M magnesium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
