5OS1

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	82.060, 82.060, 175.690
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.066 - 1.900
R-factor	0.2033
Rwork	0.201
R-free	0.25000
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]	71.066	71.066	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.057	0.028	1.891
Rmeas	0.061	0.030	1.993
Number of reflections	52216	608	3867
<I/σ(I)>	18.84	57.82	1.27
Completeness [%]	100.0	99.7	100
Redundancy	10.068	10.895	10.017
CC(1/2)	0.999	0.999	0.530

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