3HEG
P38 in complex with Sorafenib
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X4A |
| Synchrotron site | NSLS |
| Beamline | X4A |
| Detector technology | CCD |
| Collection date | 2005-07-11 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.98 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 65.492, 74.249, 77.843 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.000 - 2.200 |
| R-factor | 0.24004 |
| Rwork | 0.236 |
| R-free | 0.30929 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1zyj |
| RMSD bond length | 0.016 |
| RMSD bond angle | 1.714 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0019) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.000 | 2.370 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.860 | 0.559 |
| Number of reflections | 19920 | |
| <I/σ(I)> | 20 | 2.2 |
| Completeness [%] | 99.0 | 99.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 295 | 10-20% PEG 4000, 0.1 M Cacodylic acid, 50 mM n-octyl-beta-D-glucoside, pH 6.0, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
