3BV3
Morpholino pyrrolotriazine P38 Alpha Map Kinase inhibitor compound 2
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 |
| Collection date | 2001-09-29 |
| Detector | ADSC QUANTUM 210 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 66.313, 74.939, 78.807 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.420 - 2.590 |
| R-factor | 0.1975 |
| Rwork | 0.193 |
| R-free | 0.28400 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.919 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | BUSTER-TNT (2.1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.730 |
| High resolution limit [Å] | 2.590 | 2.590 |
| Rmerge | 0.108 | 0.694 |
| Number of reflections | 12467 | |
| <I/σ(I)> | 17.3 | 2 |
| Completeness [%] | 97.8 | 97.2 |
| Redundancy | 4.4 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 6 | 1-6% (W/V) PEG-4K, 50 MM MES, 5 MM MAGNESIUM SULFATE, pH 6.0 |
