4CV9
MPS1 kinase with 3-aminopyridin-2-one inhibitors
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-21 |
Detector | ADSC QUANTUM |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 70.380, 108.720, 113.560 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.940 - 2.500 |
R-factor | 0.1877 |
Rwork | 0.185 |
R-free | 0.23230 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 2zmc |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 40.940 | 2.600 |
High resolution limit [Å] | 2.500 | 2.500 |
Rmerge | 0.060 | 1.400 |
Number of reflections | 15436 | |
<I/σ(I)> | 13.8 | 0.9 |
Completeness [%] | 99.9 | 99.9 |
Redundancy | 4.8 | 5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 291 | 0.2M NACO2H, 0.1M BTP PH 7.5, 15% W/V PEG3350, 1% DMSO AND 1MM 4-(4-METHYLPIPERAZIN-1-YL)-N-(2-OXO-5-(PYRIDIN-4-YL)-1, 2-DIHYDROPYRIDIN-3-YL)BENZAMIDE. 18 DEGREES C. |