8C15

Aurora A kinase in complex with TPX2-inhibitor 3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97300
Spacegroup name	P 61 2 2
Unit cell lengths	80.857, 80.857, 165.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.020 - 2.410
R-factor	0.199
Rwork	0.199
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.080
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]	70.024	2.416
High resolution limit [Å]	2.407	2.407
Rmerge	0.103	1.937
Rmeas	0.106	1.992
Rpim	0.026	0.460
Total number of observations	227396
Number of reflections	13083	129
<I/σ(I)>	16.6
Completeness [%]	100.0	98.5
Redundancy	17.4	18
CC(1/2)	0.999	0.674

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