4C4E
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 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-08-04 |
| Detector | ADSC QUANTUM 315r |
| Spacegroup name | I 2 2 2 |
| Unit cell lengths | 70.940, 111.790, 113.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.680 - 2.600 |
| R-factor | 0.1882 |
| Rwork | 0.187 |
| R-free | 0.21160 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4bi1 |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.120 |
| 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] | 60.140 | 2.720 |
| High resolution limit [Å] | 2.600 | 2.600 |
| Rmerge | 0.060 | 0.530 |
| Number of reflections | 14184 | |
| <I/σ(I)> | 14.3 | 2.3 |
| Completeness [%] | 99.7 | 99.8 |
| Redundancy | 4.1 | 4.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7.5 | 30-35% AQUEOUS PEG300 ONLY, pH 7.5 |
