8CTS

Room temperature crystal structure of a K+ selective NaK mutant (NaK2K)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	292
Detector technology	PIXEL
Collection date	2016-11-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97946
Spacegroup name	I 4
Unit cell lengths	68.816, 68.816, 90.365
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.410 - 1.600
R-factor	0.1414
Rwork	0.141
R-free	0.15420
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ouf
RMSD bond length	0.010
RMSD bond angle	1.203
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.066	1.130
Number of reflections	27244	1079
<I/σ(I)>	38.143	0.856
Completeness [%]	98.2	77.8
Redundancy	12.5	3.2
CC(1/2)		0.258

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293.15	100mM KCl, 200mM potassium citrate tribasic monohydrate, 100mM MES (pH 6.0 or 6.5), 56%-68% 2-methyl-2,4-pentanediol (MPD)