4C4I
Structure-based design of orally bioavailable pyrrolopyridine inhibitors of the mitotic kinase MPS1
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 | PIXEL |
Collection date | 2011-07-31 |
Detector | DECTRIS PILATUS |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 69.770, 105.220, 112.250 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 21.430 - 2.650 |
R-factor | 0.1924 |
Rwork | 0.191 |
R-free | 0.21350 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bi1 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.130 |
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] | 39.340 | 2.780 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.060 | 0.820 |
Number of reflections | 12262 | |
<I/σ(I)> | 12.3 | 1.6 |
Completeness [%] | 99.4 | 99.6 |
Redundancy | 5.1 | 5.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 30-35% AQUEOUS PEG300 ONLY, pH 7.5 |