8C1E

Aurora A kinase in complex with TPX2-inhibitor 9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 2
Synchrotron site	SOLEIL
Beamline	PROXIMA 2
Temperature [K]	100
Detector technology	CCD
Collection date	2015-04-15
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98010
Spacegroup name	P 41 21 2
Unit cell lengths	82.037, 82.037, 135.867
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.230 - 2.798
R-factor	0.1758
Rwork	0.173
R-free	0.23880
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.102
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	135.867	2.808
High resolution limit [Å]	2.798	2.798
Rmerge	0.167	1.157
Rmeas	0.181	1.250
Rpim	0.069	0.468
Total number of observations	83838
Number of reflections	12082	135
<I/σ(I)>	14
Completeness [%]	100.0	100
Redundancy	6.9	7.2
CC(1/2)	0.994	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	298	5% DMSO, 0.2M MgSO4, 0.05 M HEPES 7.4: soaking: 0.2M MgSO4, 0.05M HEPES 7.4, 30% glycerol, 10% DMSO, 5 mM compound