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 |