8CTT

Crystal structure of a K+ selective NaK mutant (NaK2K) at 100K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2018-07-03
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.45865
Spacegroup name	I 4
Unit cell lengths	67.765, 67.765, 88.385
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.880 - 2.050
R-factor	0.1642
Rwork	0.162
R-free	0.18900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ouf
RMSD bond length	0.011
RMSD bond angle	0.955
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	2.090
High resolution limit [Å]	2.050	2.050
Rmerge	0.044
Number of reflections	21211	630
<I/σ(I)>	111	8.706
Completeness [%]	99.5
Redundancy	43.1	32.4
CC(1/2)		0.981

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	100mM KCl, 200mM potassium citrate tribasic monohydrate, 100mM MES (pH 6.0 or 6.5), 56%-68% 2-methyl-2,4-pentanediol (MPD)