6TQ4

Crystal structure of the Orexin-1 receptor in complex with Compound 16

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	2015-10-14
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	59.339, 145.892, 71.341
Unit cell angles	90.00, 112.33, 90.00

Refinement procedure

Resolution	34.693 - 2.299
R-factor	0.2105
Rwork	0.209
R-free	0.23620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6to7
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.693	2.350
High resolution limit [Å]	2.290	2.290
Number of reflections	38396	752
<I/σ(I)>	13.4
Completeness [%]	77.1
Redundancy	3.5
CC(1/2)	0.999	0.460

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.8	284	0.1M TRISODIUM CITRATE 50mM SODIUM CHLORIDE 50mM LITHIUM SULPHATE 15-34% PEG400