4C4J
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
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 | PIXEL |
| Collection date | 2012-02-10 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 69.830, 108.370, 112.700 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.650 - 2.500 |
| R-factor | 0.1938 |
| Rwork | 0.193 |
| R-free | 0.20990 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bi1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.150 |
| 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] | 40.650 | 2.600 |
| High resolution limit [Å] | 2.500 | 2.500 |
| Rmerge | 0.050 | 0.980 |
| Number of reflections | 14969 | |
| <I/σ(I)> | 11.8 | 1.2 |
| Completeness [%] | 98.9 | 99.5 |
| Redundancy | 4.7 | 4.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 14% PEG8000 0.05M MAGNESIUM ACETATE, 0.1M SODIUM ACETATE |
