8C1M
Aurora A kinase in complex with TPX2-inhibitor 2
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 | 2014-07-13 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.9200 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 82.820, 82.820, 139.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.970 - 2.840 |
R-factor | 0.2529 |
Rwork | 0.252 |
R-free | 0.26900 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.006 |
RMSD bond angle | 0.870 |
Data reduction software | XDS |
Data scaling software | autoPROC |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 53.970 | 2.910 |
High resolution limit [Å] | 2.840 | 2.840 |
Rmerge | 0.068 | 0.828 |
Rmeas | 0.861 | |
Rpim | 0.021 | 0.234 |
Number of reflections | 11913 | 847 |
<I/σ(I)> | 25.5 | 3.7 |
Completeness [%] | 99.0 | |
Redundancy | 12.4 | |
CC(1/2) | 1.000 | 0.963 |
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 |