5IU7

Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12c at 1.9A 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	2015-07-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	C 2 2 21
Unit cell lengths	39.384, 180.036, 139.835
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.708 - 1.900
R-factor	0.1717
Rwork	0.170
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iu4
RMSD bond length	0.010
RMSD bond angle	0.811
Data reduction software	XDS (VERSION March 1, 2015)
Data scaling software	Aimless (version 0.5.9)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.710	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.103	1.007
Number of reflections	39593
<I/σ(I)>	10	1.5
Completeness [%]	99.4	99.8
Redundancy	4.4	4.4
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	0.lM tri-sodium citrate pH 5.3-5.4, 0.05M sodium thiocyanate, 29-32% PEG400, 2% (v/v) 2,5-hexanediol