5ORP

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	82.060, 82.060, 174.910
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	65.839 - 2.190
R-factor	0.21
Rwork	0.207
R-free	0.27330
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]	65.839	65.839	2.250
High resolution limit [Å]	2.190	9.790	2.190
Rmerge	0.068	0.020	1.890
Rmeas	0.072	0.021	1.984
Total number of observations	355786
Number of reflections	33989	394	2531
<I/σ(I)>	21.74	81.12	1.27
Completeness [%]	100.0	98.5	100
Redundancy	10.468	10.769	10.849
CC(1/2)	1.000	1.000	0.485

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