5VAL
BRAF in Complex with N-(3-(tert-butyl)phenyl)-4-methyl-3-(6-morpholinopyrimidin-4-yl)benzamide
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2010-08-27 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.00000 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 94.121, 94.121, 163.537 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 47.060 - 2.260 |
R-factor | 0.183 |
Rwork | 0.181 |
R-free | 0.21700 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.010 |
RMSD bond angle | 1.060 |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.27) |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.6) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 47.060 | 2.380 |
High resolution limit [Å] | 2.260 | 2.260 |
Rmerge | 0.140 | 0.140 |
Rmeas | 0.148 | 1.001 |
Rpim | 0.050 | 0.333 |
Number of reflections | 33857 | |
<I/σ(I)> | 14.3 | |
Completeness [%] | 95.6 | 99.5 |
Redundancy | 8.8 | 8.9 |
CC(1/2) | 0.998 | 0.773 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.4 | 291 | 100 mM Tris ph 8.4, 12% PEG8000, and 100mM NaCl |