5EI6
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 | 2015-03-13 |
Detector | DECTRIS PILATUS 300K |
Wavelength(s) | 1.54 |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 69.960, 104.044, 111.279 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.000 - 2.010 |
R-factor | 0.1978 |
Rwork | 0.197 |
R-free | 0.22050 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.030 |
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] | 40.170 |
High resolution limit [Å] | 2.010 |
Number of reflections | 29341 |
<I/σ(I)> | 17.1 |
Completeness [%] | 99.7 |
Redundancy | 20 |
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% PEG 3350 |