5EHY
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 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-04 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9763 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.616, 111.453, 113.694 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 24.200 - 2.260 |
| R-factor | 0.1865 |
| Rwork | 0.185 |
| R-free | 0.20720 |
| 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 | |
| Low resolution limit [Å] | 41.150 |
| High resolution limit [Å] | 2.260 |
| Number of reflections | 21345 |
| <I/σ(I)> | 7.7 |
| Completeness [%] | 99.7 |
| Redundancy | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 0.1m HEPES pH 7.5 30-45% PEG300 |
