6DJZ

Human sigma-1 receptor bound to haloperidol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	80
Detector technology	PIXEL
Collection date	2016-12-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 2
Unit cell lengths	85.556, 126.062, 109.702
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.509 - 3.084
R-factor	0.241
Rwork	0.239
R-free	0.27640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5hk1
RMSD bond length	0.003
RMSD bond angle	0.489
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((1.13_2998))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.300
High resolution limit [Å]	3.080	3.080
Number of reflections	22196
<I/σ(I)>	5.9	0.4
Completeness [%]	99.8	99.6
Redundancy	5.7	5
CC(1/2)	0.994	0.164

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.4	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. Crystals were grown in 500 mM lithium sulfate, 42% PEG 300, 1% hexanediol, 100 mM MES pH 6.4