5ORV

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	81.660, 81.660, 175.150
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.576 - 1.880
R-factor	0.2136
Rwork	0.211
R-free	0.26770
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]	65.576	65.576	1.930
High resolution limit [Å]	1.880	8.410	1.880
Rmerge	0.055	0.021	2.192
Rmeas	0.057	0.023	2.303
Number of reflections	53201	611	3925
<I/σ(I)>	20.44	73.25	1.14
Completeness [%]	99.9	99.5	100
Redundancy	10.386	10.835	10.681
CC(1/2)	1.000	1.000	0.465

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