8C1F

Aurora A kinase in complex with TPX2-inhibitor 6

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 61 2 2
Unit cell lengths	81.440, 81.440, 172.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.259 - 1.924
R-factor	0.2062
Rwork	0.205
R-free	0.23420
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.090
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]	65.259	1.931
High resolution limit [Å]	1.924	1.924
Rmerge	0.057	1.560
Rmeas	0.059	1.615
Rpim	0.014	0.409
Total number of observations	405731
Number of reflections	24878	216
<I/σ(I)>	25.8
Completeness [%]	94.2	83.7
Redundancy	16.3	15.3
CC(1/2)	1.000	0.693

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