7OOU

NaK C-DI mutant with Li+ and K+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	81.481, 88.413, 49.586
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.210 - 1.800
R-factor	0.1779
Rwork	0.176
R-free	0.20590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e86
RMSD bond length	0.006
RMSD bond angle	0.761
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.210	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.117
Rmeas	0.127
Rpim	0.049	0.789
Number of reflections	16950	1671
<I/σ(I)>	12.46	0.99
Completeness [%]	99.7	99.76
Redundancy	6.5	6.5
CC(1/2)	0.999	0.398

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	200mM K acetate, 40% MPD (2-Methyl-2,4-pentanediol racemate)