1WBS
Identification of novel p38 alpha MAP Kinase inhibitors using fragment-based lead generation.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-1 |
| Synchrotron site | ESRF |
| Beamline | ID14-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.775, 85.305, 126.639 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 70.710 - 1.800 |
| R-factor | 0.194 |
| Rwork | 0.191 |
| R-free | 0.23400 |
| Structure solution method | OTHER |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.597 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | DENCOR |
| Refinement software | REFMAC (5.2.0003) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 70.710 |
| High resolution limit [Å] | 1.800 |
| Rmerge | 0.090 |
| Number of reflections | 46857 |
| <I/σ(I)> | 4.8 |
| Completeness [%] | 90.8 |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7.00 |
