5OSD

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	81.950, 81.950, 175.350
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.971 - 1.990
R-factor	0.1978
Rwork	0.196
R-free	0.23950
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]	70.971	70.971	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.063	0.025	2.147
Rmeas	0.067	0.026	2.259
Total number of observations	464491
Number of reflections	45239	520	3347
<I/σ(I)>	18.75	61.87	1.07
Completeness [%]	99.9	98.9	100
Redundancy	10.267	10.967	10.344
CC(1/2)	0.999	0.999	0.511

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