8C1I
Aurora A kinase in complex with TPX2-inhibitor 10
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 | 81.429, 81.429, 167.262 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 70.520 - 2.810 |
R-factor | 0.213 |
Rwork | 0.212 |
R-free | 0.23400 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.008 |
RMSD bond angle | 1.020 |
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] | 83.631 | 2.820 |
High resolution limit [Å] | 2.810 | 2.810 |
Rmerge | 0.148 | 1.906 |
Rmeas | 0.152 | 1.961 |
Rpim | 0.036 | 0.454 |
Total number of observations | 149762 | |
Number of reflections | 8604 | 93 |
<I/σ(I)> | 17 | |
Completeness [%] | 100.0 | 98.9 |
Redundancy | 17.4 | 18.1 |
CC(1/2) | 0.998 | 0.720 |
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 |