4KSP
Crystal Structure of Human B-raf bound to a DFG-out Inhibitor TAK-632
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 23-ID-B |
| Synchrotron site | APS |
| Beamline | 23-ID-B |
| Temperature [K] | 92 |
| Detector technology | CCD |
| Collection date | 2010-06-13 |
| Detector | MARMOSAIC 300 mm CCD |
| Wavelength(s) | 1 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 111.495, 111.495, 145.487 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 35.000 - 2.930 |
| R-factor | 0.1965 |
| Rwork | 0.194 |
| R-free | 0.24170 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4dbn |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.317 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 3.000 |
| High resolution limit [Å] | 2.930 | 8.000 | 2.930 |
| Rmerge | 0.157 | 0.058 | 0.861 |
| Number of reflections | 20267 | ||
| <I/σ(I)> | 5.4 | ||
| Completeness [%] | 99.8 | 99.4 | 98.5 |
| Redundancy | 6.7 | 6.3 | 3.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | sitting drop, vapor diffusion | 8.3 | 277 | 9.6 % PEG 8000, 0.8M LiCl, 100 mM Tris pH 8.3, sitting drop, vapor diffusion, temperature 277K |
