5JSM
BRAFV600E Kinase Domain In Complex with Chemically Linked Vemurafenib Inhibitor VEM-3-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 | 2015-02-28 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 64.608, 68.258, 276.007 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 62.908 - 2.190 |
| R-factor | 0.2089 |
| Rwork | 0.207 |
| R-free | 0.25970 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5jrq |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.195 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.1.27) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.8.2_1309) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 138.000 | 138.000 | 2.240 |
| High resolution limit [Å] | 2.190 | 10.040 | 2.190 |
| Rmerge | 0.104 | 0.048 | 2.323 |
| Rmeas | 0.109 | 0.051 | 2.426 |
| Rpim | 0.030 | 0.015 | 0.686 |
| Total number of observations | 820448 | 8861 | 52086 |
| Number of reflections | 63449 | ||
| <I/σ(I)> | 15.6 | 48.2 | 1.3 |
| Completeness [%] | 99.3 | 99.7 | 97.5 |
| Redundancy | 12.9 | 11.1 | 12.1 |
| CC(1/2) | 0.999 | 0.999 | 0.592 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 277 | 100mM Tris pH 8.5, 5% Ethanol, 2% Benzamidine HCl |
