7MWN

An engineered PYL2-based WIN 55,212-2 synthetic cannabinoid sensor with a stabilized HAB1 variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2021-02-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 21 21 21
Unit cell lengths	61.326, 69.226, 142.817
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.610 - 1.902
R-factor	0.1862
Rwork	0.185
R-free	0.21140
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4la7
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.1-4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.520	46.520	1.950
High resolution limit [Å]	1.900	8.510	1.900
Rmerge	0.056	0.027	1.278
Rmeas	0.066	0.031	1.487
Total number of observations	352075
Number of reflections	48429	1030	6728
<I/σ(I)>	11.76	34.02	1.16
Completeness [%]	99.6	98.5	98.6
Redundancy	3.826	3.573	3.772
CC(1/2)	0.999	0.999	0.567

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	292	100 mM bis-tris propane, 200 mM sodium bromide and 19% (w/v) PEG 3,350