5EHO
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 | 2012-04-21 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.9795 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.945, 105.486, 111.692 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.520 - 2.180 |
| R-factor | 0.1905 |
| Rwork | 0.190 |
| R-free | 0.20690 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| 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] | 40.520 |
| High resolution limit [Å] | 2.180 |
| Number of reflections | 22262 |
| <I/σ(I)> | 10.5 |
| Completeness [%] | 100.0 |
| Redundancy | 2.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 291.15 | 0.1M BIS-TRIS Propane pH 7.5, 0.1M Sodium formate, 0.1M MgCl2, 20% PEG 3350 |
