5OS5

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	82.370, 82.370, 175.310
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.074 - 1.740
R-factor	0.1988
Rwork	0.197
R-free	0.23630
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]	66.074	66.074	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.048	0.032	2.236
Rmeas	0.050	0.034	2.372
Total number of observations	706233
Number of reflections	68326	783	5067
<I/σ(I)>	20.46	61.68	0.98
Completeness [%]	99.9	99.6	99.9
Redundancy	10.336	10.538	8.989
CC(1/2)	0.999	0.998	0.419

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