4PP7
Highly Potent and Selective 3-N-methylquinazoline-4(3H)-one Based Inhibitors of B-RafV600E 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 | 2010-01-01 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 107.971, 107.971, 151.669 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.750 - 3.400 |
| R-factor | 0.1978 |
| Rwork | 0.195 |
| R-free | 0.25444 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 1.083 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 25.000 | 3.580 |
| High resolution limit [Å] | 3.400 | 3.400 |
| Rmerge | 0.144 | 0.364 |
| Number of reflections | 12732 | |
| <I/σ(I)> | 9.58 | 2.5 |
| Completeness [%] | 99.1 | 99.8 |
| Redundancy | 3.54 | 3.58 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 9 | 293 | 100 mM Tris, pH 9.0, 8% PEG6000, glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 293K |
