5OSF

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	82.200, 82.200, 175.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.152 - 1.890
R-factor	0.2043
Rwork	0.202
R-free	0.25410
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]	45.152	45.152	1.940
High resolution limit [Å]	1.890	8.450	1.890
Rmerge	0.038	0.024	1.617
Rmeas	0.040	0.025	1.697
Total number of observations	552338
Number of reflections	53101	604	3938
<I/σ(I)>	26.09	80.41	1.38
Completeness [%]	99.9	98.4	99.9
Redundancy	10.402	10.879	10.708
CC(1/2)	1.000	0.999	0.559

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