3PSD
Non-oxime pyrazole based inhibitors of B-Raf kinase
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU FR-E SUPERBRIGHT |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2005-03-03 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 94.980, 94.980, 161.730 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 29.530 - 3.600 |
| R-factor | 0.28041 |
| Rwork | 0.277 |
| R-free | 0.33463 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3d4q |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.061 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 3.800 |
| High resolution limit [Å] | 3.600 | 3.600 |
| Rmerge | 0.185 | 0.350 |
| Number of reflections | 8936 | |
| <I/σ(I)> | 5.3 | 2.3 |
| Completeness [%] | 98.7 | 98.7 |
| Redundancy | 13.9 | 2.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 7.5% PEG 3350 100mM Tris pH8.0 10% Tacsimate 10% glycerol 1.6mg/ml protein 500uM inhibitor , VAPOR DIFFUSION, HANGING DROP, temperature 293K |
