7PYR

Crystal structure of the adenosine A2A receptor (A2A-PSB1-bRIL) in complex with preladenant conjugate PSB-2115

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	80
Detector technology	PIXEL
Collection date	2021-05-12
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	39.310, 180.110, 140.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	45.030 - 2.600
R-factor	0.2
Rwork	0.194
R-free	0.25200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	A2A model with PSB-2113 ligand
RMSD bond length	0.004
RMSD bond angle	0.612
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.030	2.693
High resolution limit [Å]	2.600	2.600
Number of reflections	15875	1545
<I/σ(I)>	9.26
Completeness [%]	97.9
Redundancy	6.5
CC(1/2)	0.995	0.585

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	24% (v/v) PEG-400 (polyethylene glycol 400, average molecular weight 400), 10-30 mM sodium thiocyanate, 100 mM sodium citrate pH 5.2, and 2% (v/v) 2,5-hexanediol