8CU7

Crystal structure of A2AAR-StaR2-bRIL in complex with a novel A2a antagonist, LJ-4517

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	123
Detector technology	PIXEL
Collection date	2018-12-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	39.456, 179.580, 140.873
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.890 - 2.050
R-factor	0.1791
Rwork	0.177
R-free	0.21080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eiy
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.900	2.110
High resolution limit [Å]	2.050	2.050
Rmerge	0.150	0.417
Number of reflections	28215	1181
<I/σ(I)>	12.6	1.6
Completeness [%]	92.6	64.4
Redundancy	6.5	1.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	0.1 M HEPES, pH 5.3, 0.05 M sodium thiocyanate, 30% PEG400, 2% 2,2,2-trifluoroethanol