5ORL

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	81.620, 81.620, 175.210
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.552 - 1.690
R-factor	0.2063
Rwork	0.205
R-free	0.23830
Data reduction software	xia2
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	65.552	65.552	1.730
High resolution limit [Å]	1.690	7.560	1.690
Rmerge	0.082	0.036	2.688
Rmeas	0.087	0.037	2.860
Total number of observations	747413
Number of reflections	73228	844	5429
<I/σ(I)>	15.67	52.11	0.86
Completeness [%]	100.0	99.8	100
Redundancy	10.207	10.262	8.674
CC(1/2)	0.999	0.999	0.340

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