4C4G
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 I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2011-04-18 |
Detector | DECTRIS PILATUS |
Spacegroup name | I 2 2 2 |
Unit cell lengths | 70.930, 111.900, 112.680 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.040 - 2.650 |
R-factor | 0.1941 |
Rwork | 0.193 |
R-free | 0.22310 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4bi1 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.150 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER-TNT (2.11.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 41.040 | 2.780 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.040 | 1.150 |
Number of reflections | 13230 | |
<I/σ(I)> | 15.1 | 1.6 |
Completeness [%] | 99.1 | 96.8 |
Redundancy | 4.6 | 4.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 7.5 | 30-35% AQUEOUS PEG300 ONLY, pH 7.5 |