5HK1

Human sigma-1 receptor bound to PD144418

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	2014-10-10
Detector	PSI PILATUS 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	40.000 - 2.505
R-factor	0.197
Rwork	0.195
R-free	0.23260
Structure solution method	SIRAS
RMSD bond length	0.002
RMSD bond angle	0.586
Data reduction software	XDS
Phasing software	SHARP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.650
High resolution limit [Å]	2.500	2.500
Number of reflections	41033
<I/σ(I)>	10.1	0.9
Completeness [%]	98.8	97.7
Redundancy	3.46	3.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.5	293	Reconstituted in 10:1 monoolein:cholesterol mix. Precipitant solution: 40-50% PEG 300, 220-250 mM lithium sulfoxide, 0.1 M MES pH 6.5.