7PX4

Crystal structure of the adenosine A2A receptor (A2A-PSB1-bRIL) in complex with preladenant conjugate PSB-2113

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	2020-09-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	39.600, 180.262, 139.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.880 - 2.250
R-factor	0.1981
Rwork	0.196
R-free	0.23990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eiy
RMSD bond length	0.003
RMSD bond angle	0.501
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]	45.060	2.330
High resolution limit [Å]	2.250	2.250
Rmerge		1.345
Number of reflections	24297	2375
<I/σ(I)>	7.69
Completeness [%]	99.7
Redundancy	6.5
CC(1/2)	0.995	0.574

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