6DK1

Human sigma-1 receptor bound to (+)-pentazocine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	80
Detector technology	PIXEL
Collection date	2017-04-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 21 21 2
Unit cell lengths	84.837, 128.590, 109.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.907 - 3.120
R-factor	0.2482
Rwork	0.247
R-free	0.27840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hk1
RMSD bond length	0.002
RMSD bond angle	0.471
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.000	3.300
High resolution limit [Å]	3.120	3.120
Number of reflections	20304
<I/σ(I)>	3.5	0.6
Completeness [%]	93.3	82.9
Redundancy	2.5	2.2
CC(1/2)	0.993	0.334

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6	293	Protein was reconstituted in cubic phase by mixing with a 1:1.5 (w:w) protein:lipid ratio. Lipid used was a 10:1 (w:w) mix of monoolein with cholesterol. The crystal was grown in 240 mM lithium sulfate, 42% PEG 300, 1% hexanediol, and 0.1M MES pH 6.0