4ZJC

Structures of the human OX1 orexin receptor bound to selective and dual antagonists

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]	100
Detector technology	PIXEL
Collection date	2014-12-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.033
Spacegroup name	P 21 21 21
Unit cell lengths	63.431, 66.466, 182.129
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.825 - 2.832
R-factor	0.2187
Rwork	0.216
R-free	0.26180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4s0v 2bfw
RMSD bond length	0.003
RMSD bond angle	0.667
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.830	2.850
High resolution limit [Å]	2.800	2.800
Rmerge	0.170
Number of reflections	18893
<I/σ(I)>	9.9	1.1
Completeness [%]	99.9	99.5
Redundancy	9.6	8.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.6	293	100 mM Sodium Citrate pH 5.6, 32% PEG 400, 200 mM Potossium