8C1H
Aurora A kinase in complex with TPX2-inhibitor 8
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I03 |
Synchrotron site | Diamond |
Beamline | I03 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-01-25 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.97000 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 81.025, 81.025, 165.624 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 64.610 - 2.233 |
R-factor | 0.213 |
Rwork | 0.211 |
R-free | 0.24500 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.011 |
RMSD bond angle | 1.090 |
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] | 64.610 | 2.241 |
High resolution limit [Å] | 2.233 | 2.233 |
Rmerge | 0.089 | 0.983 |
Rmeas | 0.093 | 1.025 |
Rpim | 0.027 | 0.285 |
Total number of observations | 184733 | |
Number of reflections | 15901 | 152 |
<I/σ(I)> | 13.6 | |
Completeness [%] | 97.4 | 98.7 |
Redundancy | 11.6 | 12 |
CC(1/2) | 0.999 | 0.858 |
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 |