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 |