5ORT

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	82.440, 82.440, 176.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.220 - 2.560
R-factor	0.2077
Rwork	0.204
R-free	0.27520
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]	41.220	41.220	2.630
High resolution limit [Å]	2.560	11.450	2.560
Rmerge	0.132	0.058	1.780
Rmeas	0.144	0.061	1.991
Number of reflections	20853	249	1455
<I/σ(I)>	8.93	30	1.1
Completeness [%]	96.3	96.9	91.5
Redundancy	5.902	10.221	4.138
CC(1/2)	0.994	0.997	0.435

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