5V03

A positive allosteric modulator binding pocket in SK2 ion channels is shared by Riluzole and CyPPA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-11-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	77.092, 66.882, 65.381
Unit cell angles	90.00, 93.95, 90.00

Refinement procedure

Resolution	23.080 - 1.580
R-factor	0.196
Rwork	0.194
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4gow
RMSD bond length	0.010
RMSD bond angle	0.960
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.470	1.660
High resolution limit [Å]	1.580	1.580
Rmerge	0.032	0.268
Number of reflections	41783	8155
<I/σ(I)>	18.1	2.4
Completeness [%]	91.3	60.3
Redundancy	3	2
CC(1/2)	0.998	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	ammonia sulfate