7OOR

NaK C-DI mutant with Na+ 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	2019-01-30
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9184
Spacegroup name	C 2 2 21
Unit cell lengths	81.250, 88.490, 49.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.620 - 1.470
R-factor	0.1483
Rwork	0.147
R-free	0.18270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e86
RMSD bond length	0.007
RMSD bond angle	0.852
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]	40.620	1.520
High resolution limit [Å]	1.470	1.470
Rmerge	0.101
Rmeas	0.104
Rpim	0.025	0.717
Number of reflections	30700	2990
<I/σ(I)>	17.82	1.2
Completeness [%]	99.5	98.81
Redundancy	17	14
CC(1/2)	0.999	0.440

Crystallization Conditions

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