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 |