5OS3

Crystal structure of Aurora-A kinase in complex with an allosterically binding fragment

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-15
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9282
Spacegroup name	P 61 2 2
Unit cell lengths	81.860, 81.860, 176.450
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.782 - 1.810
R-factor	0.2035
Rwork	0.202
R-free	0.23800
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.782	65.782	1.860
High resolution limit [Å]	1.810	8.090	1.810
Rmerge	0.055	0.027	1.550
Rmeas	0.058	0.029	1.627
Total number of observations	615003
Number of reflections	60304	688	4455
<I/σ(I)>	18.76	52.61	1.34
Completeness [%]	99.9	98.7	99.8
Redundancy	10.198	10.576	10.764
CC(1/2)	0.999	0.999	0.654

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	0.1 M Tris, pH 8.5: 0.5 M NaCl: 0.2 M MgCl2: 32.5 % v/v PEG 3350