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 |