7W2B

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

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	2019-07-06
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97929
Spacegroup name	P 1 21 1
Unit cell lengths	86.718, 148.450, 172.137
Unit cell angles	90.00, 92.44, 90.00

Refinement procedure

Resolution	46.900 - 3.203
R-factor	0.2423
Rwork	0.241
R-free	0.26910
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hk1
Data reduction software	XDS (BUILT 20190315)
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]	48.773	48.773	3.258
High resolution limit [Å]	3.203	8.678	3.203
Rmerge	0.137	0.060	1.129
Rmeas	0.148	0.065	1.216
Rpim	0.056	0.025	0.450
Total number of observations	484523	22597	25503
Number of reflections	70446	3663	3533
<I/σ(I)>	12.2	31.8	2
Completeness [%]	98.3	99.6	100
Redundancy	6.9	6.2	7.2
CC(1/2)	0.996	0.997	0.735

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.1	293.15	0.1M NaCl, 0.1M Na+-citrate pH 5.1, 26% PEG 400, 10mM KAu(CN)2