8F7P
BRAF kinase in complex with LXH254 (naporafenib)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-E |
Synchrotron site | APS |
Beamline | 24-ID-E |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-15 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.97918 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 49.647, 101.746, 58.688 |
Unit cell angles | 90.00, 109.67, 90.00 |
Refinement procedure
Resolution | 46.750 - 2.740 |
R-factor | 0.2163 |
Rwork | 0.214 |
R-free | 0.25820 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 0.758 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHENIX |
Refinement software | PHENIX (1.20) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 200.000 | 200.000 | 2.500 |
High resolution limit [Å] | 2.360 | 7.030 | 2.360 |
Rmerge | 0.226 | 0.071 | 2.316 |
Rmeas | 0.248 | 0.078 | 2.560 |
Number of reflections | 22342 | 887 | 3401 |
<I/σ(I)> | 5.48 | ||
Completeness [%] | 98.5 | ||
Redundancy | 5.8 | ||
CC(1/2) | 0.993 | 0.996 | 0.380 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 293 | 0.2 M MgCl2, 0.1 M Tris pH 8.5, 25% PEG 3350 |