2PVH
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] | 107 |
Detector technology | IMAGE PLATE |
Collection date | 2005-09-10 |
Detector | MAR scanner 345 mm plate |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 142.294, 59.274, 44.943 |
Unit cell angles | 90.00, 102.96, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.200 |
R-factor | 0.196 |
Rwork | 0.192 |
R-free | 0.23600 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 1OM1 PROTEIN MODEL |
RMSD bond length | 0.006 |
RMSD bond angle | 1.160 |
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 | 2.280 |
High resolution limit [Å] | 2.200 | 2.200 |
Rmerge | 0.059 | 0.283 |
Number of reflections | 18543 | |
<I/σ(I)> | 21.9 | 5.1 |
Completeness [%] | 99.7 | 97.4 |
Redundancy | 4.4 | 3.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 297 | 18% PEG 4000, 0.20M Sodium Acetate, 0.10M TrisHCl, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 297K |