1WBT
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 | 45.519, 85.602, 126.577 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 70.710 - 2.000 |
| R-factor | 0.229 |
| Rwork | 0.227 |
| R-free | 0.27600 |
| Structure solution method | OTHER |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.479 |
| 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] | 2.000 |
| Rmerge | 0.110 |
| Number of reflections | 33834 |
| <I/σ(I)> | 4.1 |
| Completeness [%] | 94.4 |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | pH 7.00 |
