5ORN

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	82.380, 82.380, 175.990
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.312 - 2.190
R-factor	0.2025
Rwork	0.200
R-free	0.26150
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]	45.312	45.312	2.260
High resolution limit [Å]	2.190	9.840	2.200
Rmerge	0.080	0.052	1.487
Rmeas	0.084	0.055	1.560
Number of reflections	33968	395	2513
<I/σ(I)>	15.47	43	1.59
Completeness [%]	99.9	98.8	100
Redundancy	10.487	10.856	10.783
CC(1/2)	0.999	0.999	0.656

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