8C1G

Aurora A kinase in complex with TPX2-inhibitor 7

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	80.820, 80.820, 164.674
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.328 - 1.960
R-factor	0.2
Rwork	0.199
R-free	0.22500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.060
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]	53.328	1.965
High resolution limit [Å]	1.959	1.959
Rmerge	0.075	0.874
Rmeas	0.079	0.924
Rpim	0.025	0.295
Total number of observations	224440
Number of reflections	22054	234
<I/σ(I)>	15.3
Completeness [%]	93.2	98.7
Redundancy	10.2	9.6
CC(1/2)	0.999	0.812

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