2PVJ
Structure-Based Design of Pyrazolo[1,5-a][1,3,5]triazine Derivatives as Potent Inhibitors of Protein Kinase CK2
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | ENRAF-NONIUS FR591 |
| Temperature [K] | 114 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-10-17 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 143.409, 60.029, 45.122 |
| Unit cell angles | 90.00, 102.73, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.700 |
| R-factor | 0.197 |
| Rwork | 0.195 |
| R-free | 0.21800 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.210 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.041 | 0.159 |
| Number of reflections | 40660 | |
| <I/σ(I)> | 28 | 9.2 |
| Completeness [%] | 98.9 | 96.7 |
| Redundancy | 3.6 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 297 | 12% PEG 4000, 0.10M Sodium Acetate, 0.10M TrisHCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 297K |
