5OS2

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	81.800, 81.800, 174.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.622 - 1.920
R-factor	0.213
Rwork	0.211
R-free	0.25090
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]	65.622	65.622	1.970
High resolution limit [Å]	1.920	8.590	1.920
Rmerge	0.077	0.043	2.065
Rmeas	0.081	0.045	2.169
Number of reflections	49856	579	3703
<I/σ(I)>	16.17	51.88	1.15
Completeness [%]	99.9	99.7	99.9
Redundancy	10.306	10.048	10.572
CC(1/2)	0.999	0.998	0.472

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