5EI2
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 | ROTATING ANODE |
| Source details | RIGAKU FR-X |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-04-09 |
| Detector | DECTRIS PILATUS 300K |
| Wavelength(s) | 1.54 |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 69.640, 102.140, 109.990 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.310 - 2.670 |
| R-factor | 0.2389 |
| Rwork | 0.236 |
| R-free | 0.29500 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.160 |
| Data reduction software | xia2 |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 39.760 |
| High resolution limit [Å] | 2.660 |
| Number of reflections | 11505 |
| <I/σ(I)> | 9.4 |
| Completeness [%] | 99.4 |
| Redundancy | 16.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 291.15 | 0.1 M Bis-Tris propane 0.2 M MgCl2 0.2 M Sodium formate 20% PEG3350 |
