5FD2
B-Raf wild-type kinase domain in complex with a purinylpyridinylamino-based inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | CLSI BEAMLINE 08ID-1 |
Synchrotron site | CLSI |
Beamline | 08ID-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-06-13 |
Detector | RAYONIX MX-300 |
Wavelength(s) | 0.9795 |
Spacegroup name | C 2 2 21 |
Unit cell lengths | 73.790, 80.088, 245.253 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 50.000 - 2.890 |
R-factor | 0.2165 |
Rwork | 0.213 |
R-free | 0.27780 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.200 |
Data scaling software | HKL-2000 |
Phasing software | EPMR |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.980 |
High resolution limit [Å] | 2.880 | 6.200 | 2.880 |
Rmerge | 0.101 | 0.054 | 0.727 |
Rmeas | 0.110 | 0.060 | 0.794 |
Rpim | 0.044 | 0.025 | 0.316 |
Total number of observations | 105310 | ||
Number of reflections | 16728 | ||
<I/σ(I)> | 8.9 | 2.6 | |
Completeness [%] | 99.9 | 99.7 | 100 |
Redundancy | 6.3 | 5.8 | 6.2 |
CC(1/2) | 0.997 | 0.755 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | PEG 8000, tacsimate, tris |