8F7O
BRAF kinase in complex with TAK580 (tovorafenib)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 24-ID-C |
Synchrotron site | APS |
Beamline | 24-ID-C |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2018-08-16 |
Detector | DECTRIS EIGER X 16M |
Wavelength(s) | 0.9786 |
Spacegroup name | P 21 21 2 |
Unit cell lengths | 86.918, 121.998, 57.797 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 70.790 - 3.540 |
R-factor | 0.2207 |
Rwork | 0.215 |
R-free | 0.26930 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.002 |
RMSD bond angle | 0.496 |
Data reduction software | XDS |
Data scaling software | XDS |
Phasing software | PHASER |
Refinement software | PHENIX (1.20) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 200.000 | 200.000 | 3.640 |
High resolution limit [Å] | 3.430 | 10.270 | 3.430 |
Rmerge | 0.468 | 0.232 | 2.191 |
Rmeas | 0.489 | 0.243 | 2.283 |
Number of reflections | 8092 | 374 | 1080 |
<I/σ(I)> | 3.79 | ||
Completeness [%] | 95.9 | ||
Redundancy | 12.5 | ||
CC(1/2) | 0.968 | 0.966 | 0.470 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8 | 293 | 8% tacimate pH 8.0, 20% PEG 3350 |