8AYQ

NaK C-DI mutant with Rb+ and Ca2+

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)	0.815
Spacegroup name	C 2 2 21
Unit cell lengths	67.570, 175.508, 67.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.780 - 2.750
R-factor	0.2576
Rwork	0.255
R-free	0.30040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3e86
RMSD bond length	0.007
RMSD bond angle	1.161
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.780	2.850
High resolution limit [Å]	2.750	2.750
Rpim	0.132	0.874
Number of reflections	18778	984
<I/σ(I)>	4.12
Completeness [%]	96.0	92.28
Redundancy	2.1	2
CC(1/2)	0.989	0.397

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)