7W2H

A double cysteine variant of the sigma-1 receptor from Xenopus laevis complexed with S1RA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-23
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 1 21 1
Unit cell lengths	134.453, 200.751, 160.593
Unit cell angles	90.00, 90.03, 90.00

Refinement procedure

Resolution	19.853 - 3.796
R-factor	0.2851
Rwork	0.283
R-free	0.31780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hk1
Data reduction software	XDS (BUILT 20210323)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.853	19.853	3.861
High resolution limit [Å]	3.796	9.884	3.796
Rmerge	0.159	0.041	0.431
Rmeas	0.194	0.050	0.536
Rpim	0.110	0.028	0.313
Total number of observations	177199	8749	8094
Number of reflections	67737	3240	3410
<I/σ(I)>	4.8	12.6	1.9
Completeness [%]	81.1	76.1	81.9
Redundancy	2.6	2.7	2.4
CC(1/2)	0.989	0.998	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.05M ADA pH 6.5, 24% PEG 400, 1mM octyl-maltoside fluorinated, 0.4mM PRE084, 2mM S1RA soaking