4R5Y
The complex structure of Braf V600E kinase domain with a novel Braf inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRF BEAMLINE BL17U |
| Synchrotron site | SSRF |
| Beamline | BL17U |
| Temperature [K] | 93 |
| Detector technology | CCD |
| Collection date | 2013-11-14 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.979073 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 49.395, 101.601, 109.786 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 41.180 - 3.500 |
| R-factor | 0.2288 |
| Rwork | 0.225 |
| R-free | 0.30580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.936 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.8_1069) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.370 |
| High resolution limit [Å] | 3.250 | 7.000 | 3.250 |
| Rmerge | 0.216 | 0.066 | 0.513 |
| Number of reflections | 8975 | ||
| <I/σ(I)> | 6.9 | ||
| Completeness [%] | 98.0 | 99.3 | 96.8 |
| Redundancy | 7 | 6.5 | 7.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 277 | 0.1 M Bis-Tris, pH 6.5, 23% PEG3350, 0.2 M magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
