8C14

Aurora A kinase in complex with TPX2-inhibitor 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-10-08
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.96770
Spacegroup name	P 41 21 2
Unit cell lengths	81.038, 81.038, 138.181
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	69.900 - 1.930
R-factor	0.1816
Rwork	0.181
R-free	0.19440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.010
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]	81.038	1.937
High resolution limit [Å]	1.930	1.930
Rmerge	0.109	2.227
Rmeas	0.113	2.324
Rpim	0.032	0.661
Total number of observations	418805
Number of reflections	32771	332
<I/σ(I)>	15.2
Completeness [%]	92.7	100
Redundancy	12.8	12.2
CC(1/2)	0.999	0.601

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