12JS

Designed pentameric proton channel LQLL I13S

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-1
Synchrotron site	SSRL
Beamline	BL12-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-02
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97946
Spacegroup name	P 42 21 2
Unit cell lengths	54.645, 54.645, 80.668
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.242 - 2.900
Rwork	0.244
R-free	0.27750
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.585
Data reduction software	DIALS (3.dev.1265-g3515746c1)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.650	2.260
High resolution limit [Å]	2.190	2.190
Rmeas		5.315
Number of reflections	6350	466
<I/σ(I)>	3.3	0.4
Completeness [%]	94.4	82.3
Redundancy	12.1	10.1
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	0.125 M CaCl2, 0.02 M TRIS pH 7.4, 30% PEG 3K, 30% PEG 400 Cryoprotectant