4CV9
MPS1 kinase with 3-aminopyridin-2-one inhibitors
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-04-21 |
| Detector | ADSC QUANTUM |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.380, 108.720, 113.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.940 - 2.500 |
| R-factor | 0.1877 |
| Rwork | 0.185 |
| R-free | 0.23230 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zmc |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 40.940 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.060 | 1.400 |
| Number of reflections | 15436 | |
| <I/σ(I)> | 13.8 | 0.9 |
| Completeness [%] | 99.9 | 99.9 |
| Redundancy | 4.8 | 5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 291 | 0.2M NACO2H, 0.1M BTP PH 7.5, 15% W/V PEG3350, 1% DMSO AND 1MM 4-(4-METHYLPIPERAZIN-1-YL)-N-(2-OXO-5-(PYRIDIN-4-YL)-1, 2-DIHYDROPYRIDIN-3-YL)BENZAMIDE. 18 DEGREES C. |
