12KI

Designed pentameric proton channel LLQL 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 21 21 21
Unit cell lengths	41.181, 85.409, 87.192
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	61.014 - 2.800
Rwork	0.242
R-free	0.27830
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.829
Data reduction software	DIALS (3.23.0-g7aff524e7-release)
Data scaling software	Aimless (0.8.2)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.126))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	61.014	2.310
High resolution limit [Å]	2.240	2.240
Number of reflections	14299	1141
<I/σ(I)>	4.8	0.5
Completeness [%]	92.7	81.3
Redundancy	6.5	6.5
CC(1/2)	0.999	0.406

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	6% EG, 0.1 M NaCacod pH 6, 6.6% PEG 8K, 0.15 M ZnAcet