5F4N
Multi-parameter lead optimization to give an oral CHK1 inhibitor clinical candidate: (R)-5-((4-((morpholin-2-ylmethyl)amino)-5-(trifluoromethyl)pyridin-2-yl)amino)pyrazine-2-carbonitrile (CCT245737)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-01-30 |
| Detector | RIGAKU SATURN 944 |
| Wavelength(s) | 1.54 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.970, 65.870, 57.900 |
| Unit cell angles | 90.00, 94.69, 90.00 |
Refinement procedure
| Resolution | 26.540 - 1.910 |
| R-factor | 0.1507 |
| Rwork | 0.149 |
| R-free | 0.18830 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 0.980 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 26.540 |
| High resolution limit [Å] | 1.910 |
| Number of reflections | 21594 |
| <I/σ(I)> | 10.9 |
| Completeness [%] | 82.4 |
| Redundancy | 2.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291.15 | PEG3350 DL-malic acid |
