6TQ6

Crystal structure of the Orexin-1 receptor in complex with Compound 14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-06-14
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.96863
Spacegroup name	P 1 21 1
Unit cell lengths	59.834, 147.072, 72.260
Unit cell angles	90.00, 111.56, 90.00

Refinement procedure

Resolution	34.064 - 2.546
R-factor	0.2249
Rwork	0.223
R-free	0.26260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6to7
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.13_2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.064	2.620
High resolution limit [Å]	2.540	2.540
Number of reflections	29926	443
<I/σ(I)>	11.2
Completeness [%]	78.7
Redundancy	8.4
CC(1/2)	0.998	0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	284	0.1M TRISODIUM CITRATE 50mM SODIUM CHLORIDE 50mM LITHIUM SULPHATE 15-34% PEG400