8AYP

NaK C-DI mutant with Rb+ and Ba2+

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	2018-05-15
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.918
Spacegroup name	C 2 2 21
Unit cell lengths	68.171, 177.495, 68.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.680 - 2.100
R-factor	0.2282
Rwork	0.226
R-free	0.26660
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e86
RMSD bond length	0.004
RMSD bond angle	0.663
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19_4092)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.680	2.173
High resolution limit [Å]	2.098	2.098
Rmerge	0.115
Rmeas	0.131
Rpim	0.061	0.770
Number of reflections	24497	2383
<I/σ(I)>	9.03	0.9
Completeness [%]	99.4	98.39
Redundancy	4.4	4.5
CC(1/2)	0.998	0.393

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	100 mM MES (NaOH), 40% v/v MPD (2-Methyl-2,4-pentanediol racemate)