7W2G

An open-like conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084 by soaking

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	2021-10-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9785
Spacegroup name	P 21 21 21
Unit cell lengths	135.042, 161.019, 201.944
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.671 - 2.851
R-factor	0.2551
Rwork	0.254
R-free	0.28300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hk1
Data reduction software	XDS (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]	48.423	48.423	2.900
High resolution limit [Å]	2.851	7.729	2.851
Rmerge	0.134	0.031	1.505
Rmeas	0.140	0.033	1.574
Rpim	0.041	0.010	0.457
Total number of observations	1151095	54280	59251
Number of reflections	102980	5422	5102
<I/σ(I)>	13.3	43	1.8
Completeness [%]	99.9	99.1	100
Redundancy	11.2	10	11.6
CC(1/2)	0.999	1.000	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.1M Na+-HEPES pH 6.5, 28% PEG 300, 0.4mM PRE084 soaking