5OS4

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	81.520, 81.520, 174.020
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.598 - 1.880
R-factor	0.2054
Rwork	0.204
R-free	0.23980
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]	70.598	70.598	1.930
High resolution limit [Å]	1.880	8.410	1.880
Rmerge	0.071	0.024	1.891
Rmeas	0.075	0.025	1.985
Total number of observations	539071
Number of reflections	52111	604	3848
<I/σ(I)>	18.08	67.28	1.17
Completeness [%]	98.8	98.7	98.7
Redundancy	10.345	10.987	10.702
CC(1/2)	0.999	0.999	0.540

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