5AAG
Aurora A kinase bound to an imidazopyridine inhibitor (14b)
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 | 2014-04-27 |
Detector | DECTRIS PILATUS |
Spacegroup name | P 61 2 2 |
Unit cell lengths | 82.590, 82.590, 168.840 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 54.572 - 2.850 |
R-factor | 0.2157 |
Rwork | 0.213 |
R-free | 0.26020 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4byi |
RMSD bond length | 0.002 |
RMSD bond angle | 0.507 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | PHASER |
Refinement software | PHENIX ((PHENIX.REFINE)) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 65.860 | 2.920 |
High resolution limit [Å] | 2.850 | 2.850 |
Rmerge | 0.040 | 0.590 |
Number of reflections | 8526 | |
<I/σ(I)> | 28.9 | 3.7 |
Completeness [%] | 99.9 | 100 |
Redundancy | 9 | 9.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | 8.9 | 0.1 M TRIS PH 8.9 0.2 M LITHIUM SULFATE 30 % PEG 4000 |