7XRR

Crystal structure of the human OX2R bound to the insomnia drug lemborexant.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-04-20
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	49.590, 90.230, 112.320
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.530 - 2.890
R-factor	0.2761
Rwork	0.275
R-free	0.28700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5wqc
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.530	40.530	3.070
High resolution limit [Å]	2.890	8.670	2.890
Rmerge	0.713	0.143	4.986
Rmeas	0.718	0.144	5.029
Total number of observations	709999
Number of reflections	11873	509	1931
<I/σ(I)>	11.93	58.01	0.81
Completeness [%]	99.9	98.8	100
Redundancy	59.799	56.959	57.873
CC(1/2)	0.997	0.999	0.490

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6	293.15	21-28% PEG300, 80-120 mM Potassium citrate tribasic monohydrate, 0.1 M MES