5ORS

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	82.230, 82.230, 176.010
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.015 - 1.980
R-factor	0.2094
Rwork	0.207
R-free	0.25730
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]	66.015	66.015	2.030
High resolution limit [Å]	1.980	8.850	1.980
Rmerge	0.082	0.030	2.517
Rmeas	0.087	0.032	2.648
Number of reflections	46432	538	3425
<I/σ(I)>	15.83	59.98	0.91
Completeness [%]	100.0	99.6	100
Redundancy	10.397	10.823	10.401
CC(1/2)	0.999	0.999	0.378

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