5JRQ
BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-6-VEM
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 | CCD |
Collection date | 2014-11-27 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.98 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 56.836, 67.753, 67.881 |
Unit cell angles | 90.00, 90.32, 90.00 |
Refinement procedure
Resolution | 29.211 - 2.287 |
R-factor | 0.2001 |
Rwork | 0.195 |
R-free | 0.25380 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4wo5 |
RMSD bond length | 0.008 |
RMSD bond angle | 1.178 |
Data reduction software | HKL-3000 |
Data scaling software | HKL-3000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
High resolution limit [Å] | 2.287 | 6.240 | 2.287 |
Rmerge | 0.097 | 0.038 | 0.521 |
Total number of observations | 59386 | ||
Number of reflections | 22366 | ||
<I/σ(I)> | 10.8 | ||
Completeness [%] | 96.0 | 92.2 | 98.7 |
Redundancy | 2.7 | 2.7 | 2.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 100mM Tris pH 8.5, 14% PEG Monomethyl Ether 2000, and 200mM Trimethyl Amine N-oxide Dihydrate |