8C1D
Aurora A kinase in complex with TPX2-inhibitor 9
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE MASSIF-3 |
Synchrotron site | ESRF |
Beamline | MASSIF-3 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-02 |
Detector | DECTRIS PILATUS 2M |
Wavelength(s) | 0.96770 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 81.341, 81.341, 171.531 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 70.440 - 2.115 |
R-factor | 0.212 |
Rwork | 0.210 |
R-free | 0.23800 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.009 |
RMSD bond angle | 1.030 |
Data reduction software | XDS |
Data scaling software | Aimless |
Phasing software | PHASER |
Refinement software | BUSTER (2.10.2) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 70.443 | 70.443 | 2.122 |
High resolution limit [Å] | 2.115 | 9.807 | 2.115 |
Rmerge | 0.069 | 0.040 | 2.895 |
Rmeas | 0.070 | 0.042 | 2.959 |
Rpim | 0.015 | 0.011 | 0.606 |
Number of reflections | 19797 | 178 | 178 |
<I/σ(I)> | 23.5 | ||
Completeness [%] | 99.2 | 100 | 96.2 |
Redundancy | 22 | 16.1 | 23.3 |
CC(1/2) | 0.999 | 0.998 | 0.671 |
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 |