8C1M

Aurora A kinase in complex with TPX2-inhibitor 2

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-13
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9200
Spacegroup name	P 41 21 2
Unit cell lengths	82.820, 82.820, 139.000
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	53.970 - 2.840
R-factor	0.2529
Rwork	0.252
R-free	0.26900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.870
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	BUSTER (2.10.4)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	53.970	2.910
High resolution limit [Å]	2.840	2.840
Rmerge	0.068	0.828
Rmeas		0.861
Rpim	0.021	0.234
Number of reflections	11913	847
<I/σ(I)>	25.5	3.7
Completeness [%]	99.0
Redundancy	12.4
CC(1/2)	1.000	0.963

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	5% DMSO, 0.2M MgSO4, 0.05 M HEPES 7.4: soaking: 0.2M MgSO4, 0.05M HEPES 7.4, 30% glycerol, 10% DMSO, 5 mM compound