3II5
The Complex of wild-type B-RAF with Pyrazolo pyrimidine inhibitor
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 22-BM |
| Synchrotron site | APS |
| Beamline | 22-BM |
| Temperature [K] | 143 |
| Detector technology | CCD |
| Collection date | 2006-06-04 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 110.219, 110.219, 148.468 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.550 - 2.790 |
| R-factor | 0.209 |
| Rwork | 0.207 |
| R-free | 0.25050 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.923 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | PHENIX ((phenix.refine)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 31.550 | 2.900 |
| High resolution limit [Å] | 2.790 | 2.790 |
| Rmerge | 0.152 | 0.515 |
| Number of reflections | 21935 | |
| <I/σ(I)> | 1.35 | |
| Completeness [%] | 94.2 | 67.4 |
| Redundancy | 6.2 | 2.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 0.1M Tris-HCl, pH 8.0, 18% PEG8k,100mM KH2PO4, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
