7PA0

NaK C-DI F92A mutant with Rb+ and K+

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-01-15
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.815
Spacegroup name	C 2 2 21
Unit cell lengths	80.874, 87.312, 49.105
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.440 - 1.950
R-factor	0.2048
Rwork	0.203
R-free	0.24820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e86
RMSD bond length	0.003
RMSD bond angle	0.540
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.1_3865)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.440	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.129
Rmeas	0.161
Rpim	0.094	1.095
Number of reflections	23961	2309
<I/σ(I)>	5.56	0.72
Completeness [%]	97.6	93.34
Redundancy	2.7	2.5
CC(1/2)	0.995	0.426

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	200 mM RbCl, 100 mM Tris-HCl pH 8.0, 63% MPD (2-Methyl-2,4-pentanediol racemate)