6K3L

Crystal structure of CX-4945 bound Cka1 from C. neoformans

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 11C
Synchrotron site	PAL/PLS
Beamline	11C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-05-21
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97
Spacegroup name	C 2 2 21
Unit cell lengths	90.762, 95.395, 94.518
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.740 - 2.090
R-factor	0.18936
Rwork	0.187
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lp4
RMSD bond length	0.011
RMSD bond angle	1.609
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.790	2.169
High resolution limit [Å]	2.090	2.094
Rmerge	0.025	0.267
Number of reflections	23770	1908
<I/σ(I)>	15.7
Completeness [%]	97.0
Redundancy	2
CC(1/2)	0.999	0.884

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	290	0.2 M lithium sulfate, 0.1 M Tris pH 8.5, 30 %(w/v) PEG 4000, 30%(w/v) dextran sulfate sodium salt, 5mM CX-4945