8RLN

Crystal structure of human adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with the partial antagonist LUF5834 at the orthosteric pocket

This is a non-PDB format compatible entry.

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	2022-04-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97621
Spacegroup name	C 2 2 21
Unit cell lengths	39.556, 179.693, 140.454
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.230 - 2.430
R-factor	0.2069
Rwork	0.203
R-free	0.28130
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.013
RMSD bond angle	1.422
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.850	2.590
High resolution limit [Å]	2.430	2.430
Rmeas	0.264	2.201
Rpim	0.076	0.609
Number of reflections	16837	843
<I/σ(I)>	7.9	1.3
Completeness [%]	86.4	25
Redundancy	12.1	12.9
CC(1/2)	0.997	0.493

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.2	293	23% (w/v) PEG400, 90 mM sodium thiocyanate, 100 mM sodium citrate pH 5.2, and 2% (w/v) 2,5 hexandiol