5OS6

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	81.720, 81.720, 174.290
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	70.772 - 2.200
R-factor	0.2156
Rwork	0.212
R-free	0.27730
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]	70.772	70.772	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.133	0.044	2.943
Rmeas	0.140	0.046	3.090
Total number of observations	341383
Number of reflections	33117	388	2453
<I/σ(I)>	10.85	40.74	0.89
Completeness [%]	99.9	99.2	99.9
Redundancy	10.308	10.822	10.724
CC(1/2)	0.999	0.999	0.450

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