5N2R

Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with PSB36 at 2.8A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-14
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	C 2 2 21
Unit cell lengths	39.254, 180.739, 140.641
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.360 - 2.800
R-factor	0.1898
Rwork	0.188
R-free	0.22850
RMSD bond length	0.005
RMSD bond angle	0.501
Data reduction software	XDS (January, 2014)
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.380	2.950
High resolution limit [Å]	2.800	2.800
Rmerge	0.173	1.143
Number of reflections	12834	1807
<I/σ(I)>	8.6	1.6
Completeness [%]	99.9	100
Redundancy	6.5	6.7
CC(1/2)	0.996	0.611

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.5	293	0.1M MES PH 5.5, 0.2M K/NA TARTRATE, 27.5-40% PEG400, 0.5-1% (V/V) (+/-)-2-METHYL-2,4-PENTANEDIOL