5ORY

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	82.140, 82.140, 176.250
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	71.135 - 1.990
R-factor	0.2072
Rwork	0.204
R-free	0.26540
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]	71.135	71.135	2.040
High resolution limit [Å]	1.990	8.900	1.990
Rmerge	0.044	0.022	2.061
Rmeas	0.047	0.023	2.168
Total number of observations	469458
Number of reflections	45709	530	3382
<I/σ(I)>	23.36	73.06	1.11
Completeness [%]	100.0	99.6	100
Redundancy	10.271	10.511	10.392
CC(1/2)	1.000	1.000	0.480

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