6N0P
BRAF in complex with N-(3-(2-(2-hydroxyethoxy)-6-morpholinopyridin-4-yl)-4-methylphenyl)-2-(trifluoromethyl)isonicotinamide (LXH254)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.1 |
Synchrotron site | ALS |
Beamline | 5.0.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2014-02-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 1.00 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 93.130, 93.130, 166.690 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.560 - 2.370 |
R-factor | 0.196 |
Rwork | 0.194 |
R-free | 0.23300 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.150 |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.3) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 46.570 | 46.570 | 2.500 |
High resolution limit [Å] | 2.370 | 7.500 | 2.370 |
Rmerge | 0.370 | 0.055 | 2.664 |
Rmeas | 0.391 | 0.059 | 2.811 |
Rpim | 0.122 | 0.019 | 0.882 |
Number of reflections | 28904 | 1028 | 4294 |
<I/σ(I)> | 7.1 | ||
Completeness [%] | 95.3 | 94.4 | 98.5 |
Redundancy | 9.8 | 9.2 | 9.8 |
CC(1/2) | 0.989 | 0.999 | 0.390 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 291 | 100 mM Tris ph 7.7, 12% PEG8000, and 100 mM NaCl |