8CTW

Crystal structure of a K+ selective NaK mutant (NaK2K) -Na+,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	2019-07-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97864
Spacegroup name	I 4
Unit cell lengths	67.900, 67.900, 89.384
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.010 - 2.000
R-factor	0.1817
Rwork	0.180
R-free	0.19810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ouf
RMSD bond length	0.005
RMSD bond angle	0.860
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]	2.000	2.000
Rmerge	0.106
Number of reflections	23618	547
<I/σ(I)>	28.381	2.889
Completeness [%]	99.9	99.6
Redundancy	10	8.1
CC(1/2)		0.731

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. Crystal is transferred to 100mM TlNO3/50mM MES (pH 6.0 or 6.5)/100mM sodium citrate/56%-68% MPD