5ORR

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, 176.500
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.978 - 2.090
R-factor	0.2017
Rwork	0.199
R-free	0.25610
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]	65.978	65.978	2.140
High resolution limit [Å]	2.090	9.350	2.090
Rmerge	0.115	0.030	2.708
Rmeas	0.122	0.031	2.868
Number of reflections	39499	459	2907
<I/σ(I)>	13.43	49.96	0.98
Completeness [%]	100.0	99.4	100
Redundancy	10.027	10.366	9.255
CC(1/2)	0.999	0.999	0.403

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING 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