8C9W

Crystal structure of the adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with Etrumadenant at the orthosteric pocket

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-04
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.97625
Spacegroup name	C 2 2 21
Unit cell lengths	39.155, 178.226, 139.595
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.240 - 2.114
R-factor	0.1997
Rwork	0.197
R-free	0.26650
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.305
Data reduction software	XDS (Feb 5, 2021 (BUILT 20210323))
Data scaling software	STARANISO (2.3.74)
Phasing software	PHENIX (1.20_4459)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.243	2.316
High resolution limit [Å]	2.114	2.114
Rmerge	0.130	1.697
Rmeas	0.136	1.780
Rpim	0.037	0.521
Number of reflections	21413	1072
<I/σ(I)>	13.1	1.3
Completeness [%]	74.8
Redundancy	13.3
CC(1/2)	0.999	0.529

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.4	293	30 % (w/v) PEG400, 7 % (w/v) Tacsimate pH 7.0,100 mM HEPES-Na pH 7.4, 1.8 % (w/v) 2,5-hexandiol, 25 microM Etrumadenant