5EHL
Rapid Discovery of Pyrido[3,4-d]pyrimidine Inhibitors of Monopolar Spindle kinase 1 (MPS1) Using a Structure-Based Hydridization Approach
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 | 2014-02-07 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.91999 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 71.130, 105.180, 112.760 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 60.160 - 2.660 |
| R-factor | 0.1903 |
| Rwork | 0.189 |
| R-free | 0.21920 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.130 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 60.160 | 2.790 |
| High resolution limit [Å] | 2.660 | 2.660 |
| Rmerge | 0.560 | |
| Number of reflections | 12032 | |
| <I/σ(I)> | 4.9 | 1.9 |
| Completeness [%] | 96.3 | 98.6 |
| Redundancy | 3.7 | 3.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 0.1M Bis Tris propane pH 7.5 0.2M MgCl2 0.2M Sodium formate 25% PEG3350 |
