7W2E

An open-like conformation of the sigma-1 receptor from Xenopus laevis

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	2019-11-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	135.125, 161.466, 200.249
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.010 - 3.557
R-factor	0.2656
Rwork	0.264
R-free	0.29740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hk1
Data reduction software	XDS (BUILT 20200417)
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]	20.010	20.010	3.618
High resolution limit [Å]	3.557	9.334	3.557
Rmerge	0.141	0.033	0.754
Rmeas	0.158	0.038	0.843
Rpim	0.069	0.017	0.367
Total number of observations	235149	11342	11776
Number of reflections	51558	2655	2562
<I/σ(I)>	7.7	24.1	1.8
Completeness [%]	97.4	94.4	98.2
Redundancy	4.6	4.3	4.6
CC(1/2)	0.998	0.999	0.822

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