6I2U

Aurora-A kinase domain in complex with Coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 61 2 2
Unit cell lengths	80.890, 80.890, 173.340
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	44.574 - 2.500
R-factor	0.2067
Rwork	0.204
R-free	0.25210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ceg
RMSD bond length	0.013
RMSD bond angle	1.238
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX ((1.12_2829: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.580	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.086
Rmeas	0.088
Rpim	0.021	0.452
Number of reflections	12318	599
<I/σ(I)>	21.9
Completeness [%]	100.0	100
Redundancy	17.6
CC(1/2)	0.999	0.458

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	0.03 M MgCl2.6H20, 0.03 M CaCl2.2H20, 0.1 M MOPS/HEPES-Na pH 7.5, 20% (v/v) PEG 500 MME, 10% (w/v) PEG 20 000