5ORX

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	82.400, 82.400, 174.810
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	66.068 - 1.880
R-factor	0.2223
Rwork	0.220
R-free	0.26960
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]	66.068	66.068	1.930
High resolution limit [Å]	1.880	8.410	1.880
Rmerge	0.065	0.028	2.165
Rmeas	0.068	0.029	2.275
Number of reflections	54044	621	3990
<I/σ(I)>	16.97	56.5	1.09
Completeness [%]	100.0	99.7	100
Redundancy	10.263	10.868	10.609
CC(1/2)	0.999	0.999	0.440

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