8C1D

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	2016-09-02
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.96770
Spacegroup name	P 61 2 2
Unit cell lengths	81.341, 81.341, 171.531
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.440 - 2.115
R-factor	0.212
Rwork	0.210
R-free	0.23800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.030
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.443	70.443	2.122
High resolution limit [Å]	2.115	9.807	2.115
Rmerge	0.069	0.040	2.895
Rmeas	0.070	0.042	2.959
Rpim	0.015	0.011	0.606
Number of reflections	19797	178	178
<I/σ(I)>	23.5
Completeness [%]	99.2	100	96.2
Redundancy	22	16.1	23.3
CC(1/2)	0.999	0.998	0.671

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