4C4I
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 | 2011-07-31 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 69.770, 105.220, 112.250 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 21.430 - 2.650 |
| R-factor | 0.1924 |
| Rwork | 0.191 |
| R-free | 0.21350 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bi1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| 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] | 39.340 | 2.780 |
| High resolution limit [Å] | 2.650 | 2.650 |
| Rmerge | 0.060 | 0.820 |
| Number of reflections | 12262 | |
| <I/σ(I)> | 12.3 | 1.6 |
| Completeness [%] | 99.4 | 99.6 |
| Redundancy | 5.1 | 5.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 30-35% AQUEOUS PEG300 ONLY, pH 7.5 |
