7OQ2

NaK S-DI mutant soaked in Na+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-08-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	81.204, 88.173, 49.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	59.730 - 1.700
R-factor	0.1904
Rwork	0.186
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e86
RMSD bond length	0.009
RMSD bond angle	0.708
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.730	1.761
High resolution limit [Å]	1.700	1.700
Rmerge	0.067	0.978
Rmeas	0.094
Rpim	0.067	0.978
Number of reflections	19895	1966
<I/σ(I)>	4.46	0.6
Completeness [%]	99.8	99.69
Redundancy	2	2
CC(1/2)	0.996	0.596

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	200 mM KCl, 100 mM HEPES (KOH) pH 7.5, 62% MPD (2-Methyl-2,4-pentanediol racemate) - soaked in 100 mM NaCl, 100 mM Tris-HCl pH 8.0, 50% MPD