8C1E
Aurora A kinase in complex with TPX2-inhibitor 9
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SOLEIL BEAMLINE PROXIMA 2 |
| Synchrotron site | SOLEIL |
| Beamline | PROXIMA 2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-04-15 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.98010 |
| Spacegroup name | P 41 21 2 |
| Unit cell lengths | 82.037, 82.037, 135.867 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 70.230 - 2.798 |
| R-factor | 0.1758 |
| Rwork | 0.173 |
| R-free | 0.23880 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.015 |
| RMSD bond angle | 2.102 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 135.867 | 2.808 |
| High resolution limit [Å] | 2.798 | 2.798 |
| Rmerge | 0.167 | 1.157 |
| Rmeas | 0.181 | 1.250 |
| Rpim | 0.069 | 0.468 |
| Total number of observations | 83838 | |
| Number of reflections | 12082 | 135 |
| <I/σ(I)> | 14 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 6.9 | 7.2 |
| CC(1/2) | 0.994 | 0.548 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 298 | 5% DMSO, 0.2M MgSO4, 0.05 M HEPES 7.4: soaking: 0.2M MgSO4, 0.05M HEPES 7.4, 30% glycerol, 10% DMSO, 5 mM compound |
