5DR9
Aurora A Kinase in Complex with AA29 and JNJ-7706621 in Space Group P6122
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 | 2015-05-22 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.9184 |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 83.425, 83.425, 167.246 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 72.250 - 2.470 |
R-factor | 0.2267 |
Rwork | 0.225 |
R-free | 0.26240 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.017 |
RMSD bond angle | 1.980 |
Data reduction software | XDS ((VERSION March 1) |
Data scaling software | Aimless ((version 0.3.11)) |
Phasing software | PHASES |
Refinement software | REFMAC (5.8.0131) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 72.250 | 2.475 |
High resolution limit [Å] | 2.467 | 2.467 |
Rmerge | 0.059 | 1.559 |
Number of reflections | 13121 | |
<I/σ(I)> | 27.1 | 2.5 |
Completeness [%] | 100.0 | 100 |
Redundancy | 18.5 | 20.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.4 | 292 | 100 mM HEPES pH 7.4, 200 mM magnesium sulfate, 2-20% PEG3350 |