8C1I

Aurora A kinase in complex with TPX2-inhibitor 10

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	81.429, 81.429, 167.262
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.520 - 2.810
R-factor	0.213
Rwork	0.212
R-free	0.23400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.020
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]	83.631	2.820
High resolution limit [Å]	2.810	2.810
Rmerge	0.148	1.906
Rmeas	0.152	1.961
Rpim	0.036	0.454
Total number of observations	149762
Number of reflections	8604	93
<I/σ(I)>	17
Completeness [%]	100.0	98.9
Redundancy	17.4	18.1
CC(1/2)	0.998	0.720

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