7OPH

NaK S-DI mutant with Na+ and K+

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)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	81.130, 88.021, 49.313
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.010 - 1.420
R-factor	0.1542
Rwork	0.153
R-free	0.17940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e86
RMSD bond length	0.007
RMSD bond angle	0.902
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]	38.010	1.470
High resolution limit [Å]	1.420	1.420
Rmerge	0.083
Rmeas	0.091
Rpim	0.036
Number of reflections	33665	3308
<I/σ(I)>	12.67	0.73
Completeness [%]	99.8	99.61
Redundancy	6.4	6.3
CC(1/2)	0.999	0.403

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)