8CIC

Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with clinical candidate Etrumadenant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-11-29
Detector	PSI PILATUS 6M
Wavelength(s)	0.99997
Spacegroup name	C 2 2 21
Unit cell lengths	39.360, 179.091, 140.573
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.773 - 2.102
R-factor	0.1916
Rwork	0.190
R-free	0.21440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.549
Data reduction software	XDS (built 20161205)
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.14)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.860	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.172	2.177
Rmeas	0.179	2.263
Rpim	0.049	0.613
Total number of observations		31527
Number of reflections	55857	2361
<I/σ(I)>	11.1	1.2
Completeness [%]	100.0
Redundancy	13.2	13.4
CC(1/2)	0.999	0.499

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	294	0.1 M sodium citrate pH 5.0, 50 mM sodium thiocyanate, 3 % (v/v) 2-methyl-2,4-pentanediol (MPD), 21-32 % (w/v) PEG400, and 2 mM theophylline