8A7X

NaK C-DI F92A mutant soaked in Cs+

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)	0.9184
Spacegroup name	I 4
Unit cell lengths	68.160, 68.160, 90.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.120 - 2.100
R-factor	0.1991
Rwork	0.197
R-free	0.24010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e86
RMSD bond length	0.014
RMSD bond angle	1.427
Data reduction software	DIALS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.120	2.175
High resolution limit [Å]	2.100	2.100
Rmerge	0.123	0.915
Rpim	0.094	0.715
Number of reflections	22957	2360
<I/σ(I)>	44.22	1.42
Completeness [%]	96.1	96.97
Redundancy	2.2	2.2
CC(1/2)	0.936	0.392

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	200 mM CsCl 100 mM Tris-HCl pH 8.0, 63% MPD (2-Methyl-2,4-pentanediol racemate) - soaked in 90 mM CsCl, 100 mM Kryptofix-222, 50% MPD