8C15
Aurora A kinase in complex with TPX2-inhibitor 3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID29 |
| Synchrotron site | ESRF |
| Beamline | ID29 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-05-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.97300 |
| Spacegroup name | P 61 2 2 |
| Unit cell lengths | 80.857, 80.857, 165.160 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 70.020 - 2.410 |
| R-factor | 0.199 |
| Rwork | 0.199 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.080 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | PHASER |
| Refinement software | BUSTER (2.10.2) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 70.024 | 2.416 |
| High resolution limit [Å] | 2.407 | 2.407 |
| Rmerge | 0.103 | 1.937 |
| Rmeas | 0.106 | 1.992 |
| Rpim | 0.026 | 0.460 |
| Total number of observations | 227396 | |
| Number of reflections | 13083 | 129 |
| <I/σ(I)> | 16.6 | |
| Completeness [%] | 100.0 | 98.5 |
| Redundancy | 17.4 | 18 |
| CC(1/2) | 0.999 | 0.674 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 6.5 | 298 | 30% PEG5000 MME, 0.1M (NH4)2SO4, 0.1 M MES 6.5: soaking: 31.5% PEG5000 MME, 0.09M (NH4)2SO4, 0.09 M MES 6.5, 10% DMSO, 5 mM compound |
