4C4H
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 | 2011-05-23 |
| Detector | DECTRIS PILATUS |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 69.670, 104.690, 111.780 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 58.000 - 2.800 |
| R-factor | 0.1987 |
| Rwork | 0.197 |
| R-free | 0.24110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bi1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.140 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.11.4) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 58.000 | 2.950 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.050 | 0.480 |
| Number of reflections | 9139 | |
| <I/σ(I)> | 13.5 | 2 |
| Completeness [%] | 88.8 | 83.1 |
| Redundancy | 3.7 | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 30-35% AQUEOUS PEG300 ONLY, pH 7.5 |
