3D4Q
Pyrazole-based inhibitors of B-Raf kinase
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-1 |
Synchrotron site | SSRL |
Beamline | BL9-1 |
Temperature [K] | 100 |
Wavelength(s) | 0.9 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 100.343, 100.343, 162.536 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.000 - 2.800 |
Rwork | 0.216 |
R-free | 0.25000 |
RMSD bond length | 0.020 |
RMSD bond angle | 1.657 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | CNS |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.910 |
High resolution limit [Å] | 2.800 | 2.800 |
Rmerge | 0.074 | 0.408 |
Number of reflections | 20661 | |
<I/σ(I)> | 3.5 | |
Completeness [%] | 88.7 | 64.4 |
Redundancy | 8.8 | 8.9 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 285 | 5% PEG 3350 0.1M Tris 10% Tacsimate, pH 7.8, VAPOR DIFFUSION, HANGING DROP, temperature 285K |