6U6A

Crystal structure of Yck2 from Candida albicans in complex with kinase inhibitor GW461484A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-03-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9792
Spacegroup name	H 3
Unit cell lengths	91.563, 91.563, 119.624
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.630 - 2.450
R-factor	0.1653
Rwork	0.163
R-free	0.21220
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5x18
RMSD bond length	0.007
RMSD bond angle	1.039
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX (1.15_3448)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.450	2.450
Rmerge	0.084	0.623
Rpim	0.033	0.887
Number of reflections	13621	602
<I/σ(I)>	23.16	2.13
Completeness [%]	98.8	88.8
Redundancy	7	5.1
CC(1/2)		0.969

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	0.1 M Tris pH 8, 25 mM magnesium chloride, 22% (w/v) PEG3350, 1 mM GW461484A soak