7W2D

The closed conformation of the sigma-1 receptor from Xenopus laevis complexed with S1RA

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	86.299, 147.888, 171.395
Unit cell angles	90.00, 91.67, 90.00

Refinement procedure

Resolution	48.269 - 3.471
R-factor	0.2407
Rwork	0.239
R-free	0.26650
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]	48.269	48.269	3.530
High resolution limit [Å]	3.471	9.399	3.471
Rmerge	0.147	0.072	0.786
Rmeas	0.175	0.087	0.942
Rpim	0.094	0.049	0.513
Total number of observations	184286	8546	9085
Number of reflections	53754	2783	2755
<I/σ(I)>	6.7	16.1	1.7
Completeness [%]	96.5	97	99.9
Redundancy	3.4	3.1	3.3
CC(1/2)	0.988	0.986	0.652

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	293.15	0.1M NaCl, 0.1M Na+-citrate pH 5.2, 26% PEG 400, 10mM KAu(CN)2, 0.4mM S1RA soaking