8CTX

Crystal structure of a K+ selective NaK mutant (NaK2K) -K+,Tl+ complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2019-06-07
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97864
Spacegroup name	I 4
Unit cell lengths	68.461, 68.461, 90.389
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.230 - 1.990
R-factor	0.2181
Rwork	0.214
R-free	0.25410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ouf
RMSD bond length	0.007
RMSD bond angle	0.844
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	2.030
High resolution limit [Å]	1.990	2.000
Number of reflections	27873	1375
<I/σ(I)>	20.292	0.821
Completeness [%]	99.6	99.6
Redundancy	6.7	5.6
CC(1/2)		0.598

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	NaK2K protein was mixed with 50mM MES pH 6.5/100mM potassium citrate/200mM TlNO3/56%-68% MPD while 50mM MES pH 6.5/100mM potassium citrate/200mM KNO3/56%-68% MPD was used for the reservoir