2RG6
Phenylalanine pyrrolotriazine p38 alpha map kinase inhibitor compound 11J
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 69.141, 71.431, 80.531 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 53.450 - 1.720 |
| R-factor | 0.1995 |
| Rwork | 0.198 |
| R-free | 0.22140 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.142 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (2.1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.450 | 1.780 |
| High resolution limit [Å] | 1.720 | 1.720 |
| Rmerge | 0.070 | |
| Number of reflections | 43003 | |
| Completeness [%] | 99.8 | |
| Redundancy | 7.2 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 |
