7W2F

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

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	2021-09-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97915
Spacegroup name	P 21 21 21
Unit cell lengths	135.345, 161.041, 202.210
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.357 - 3.100
R-factor	0.2574
Rwork	0.256
R-free	0.28780
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]	47.357	47.357	3.153
High resolution limit [Å]	3.100	8.399	3.100
Rmerge	0.135	0.041	0.931
Rmeas	0.151	0.046	1.033
Rpim	0.065	0.021	0.441
Total number of observations	418467	19771	21462
Number of reflections	80396	4207	3993
<I/σ(I)>	8.1	22.6	1.6
Completeness [%]	99.5	97.9	99.8
Redundancy	5.2	4.7	5.4
CC(1/2)	0.998	0.999	0.794

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