2PVN
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 | 2005-11-01 |
| Detector | MAR scanner 345 mm plate |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 142.394, 59.415, 45.819 |
| Unit cell angles | 90.00, 103.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.256 |
| Rwork | 0.250 |
| R-free | 0.30800 |
| Structure solution method | FOURIER SYNTHESIS |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.310 |
| 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 | 2.070 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.060 | 0.343 |
| Number of reflections | 22861 | |
| <I/σ(I)> | 16.3 | 2.7 |
| Completeness [%] | 89.8 | 57.6 |
| Redundancy | 2.7 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 297 | 16% PEG 4000, 0.10M Sodium Acetate, 0.10M TrisHCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 297K |
