8C1K

Aurora A kinase in complex with TPX2-inhibitor CAM2602

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96858
Spacegroup name	P 61 2 2
Unit cell lengths	82.142, 82.142, 169.177
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.140 - 2.430
R-factor	0.219
Rwork	0.217
R-free	0.24200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.250
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	169.177	2.304
High resolution limit [Å]	2.265	2.265
Rmerge	0.074	2.846
Rmeas	0.075	2.909
Rpim	0.015	0.596
Number of reflections	12871	93
<I/σ(I)>	28.3
Completeness [%]	92.5	65.5
Redundancy	24.4	23.2
CC(1/2)	1.000	0.657

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