8CTV

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	289
Detector technology	PIXEL
Collection date	2019-07-08
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9781
Spacegroup name	I 4
Unit cell lengths	69.123, 69.123, 91.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.880 - 2.100
R-factor	0.1692
Rwork	0.168
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	room temperature NaK2K structure
RMSD bond length	0.006
RMSD bond angle	0.842
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.14_3235)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Number of reflections	22504	648
<I/σ(I)>	32.272	2.904
Completeness [%]	99.8	99.4
Redundancy	21.3	13.9
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)/60%-70% MPD