5OS0

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	82.210, 82.210, 175.860
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.196 - 1.740
R-factor	0.2195
Rwork	0.217
R-free	0.26350
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]	71.196	71.196	1.790
High resolution limit [Å]	1.740	7.780	1.740
Rmerge	0.046	0.020	2.425
Rmeas	0.048	0.021	2.573
Total number of observations	700484
Number of reflections	68298	781	5064
<I/σ(I)>	23.8	80.55	0.91
Completeness [%]	100.0	99.5	100
Redundancy	10.256	10.104	9.004
CC(1/2)	1.000	1.000	0.402

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