7W2C

The closed conformation of the sigma-1 receptor from Xenopus laevis complexed with PRE084

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	2020-04-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97918
Spacegroup name	P 1 21 1
Unit cell lengths	87.155, 148.780, 172.756
Unit cell angles	90.00, 92.76, 90.00

Refinement procedure

Resolution	46.961 - 3.335
R-factor	0.2309
Rwork	0.229
R-free	0.25920
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]	47.992	47.992	3.392
High resolution limit [Å]	3.335	9.033	3.335
Rmerge	0.146	0.072	0.859
Rmeas	0.159	0.079	0.932
Rpim	0.061	0.032	0.360
Total number of observations	395021	18680	21351
Number of reflections	59588	3252	3209
<I/σ(I)>	11.2	22.5	2.4
Completeness [%]	92.8	98.6	100
Redundancy	6.6	5.7	6.7
CC(1/2)	0.993	0.992	0.780

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, 28% PEG 400, 10mM KAu(CN)2, 0.4mM PRE084 soaking