8A35

NaK C-DI mutant with Rb+ and Na+

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	2018-03-06
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.815
Spacegroup name	I 4
Unit cell lengths	68.062, 68.062, 90.268
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.030 - 2.050
R-factor	0.2147
Rwork	0.192
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e86
RMSD bond length	0.007
RMSD bond angle	0.538
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]	34.030	2.120
High resolution limit [Å]	2.050	2.050
Rmerge	0.041	0.847
Rmeas	0.052
Rpim	0.031	0.639
Number of reflections	24525	2442
<I/σ(I)>	12.43	1.01
Completeness [%]	96.5	96.71
Redundancy	2.4	2.4
CC(1/2)	0.999	0.410

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	100 mM HEPES (NaOH) pH 7.5, 5% PEG 4000, 30% MPD (2-Methyl-2,4-pentanediol racemate)