5IU8

Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12f at 2.0A 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	2015-03-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	C 2 2 21
Unit cell lengths	39.312, 179.537, 139.994
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.668 - 2.002
R-factor	0.1817
Rwork	0.181
R-free	0.19990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iu4
RMSD bond length	0.003
RMSD bond angle	0.400
Data reduction software	XDS (VERSION November 3, 2014)
Data scaling software	Aimless (version 0.3.11)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.670	2.050
High resolution limit [Å]	2.000	2.000
Rmerge	0.170	1.185
Number of reflections	33982
<I/σ(I)>	10.7	1.9
Completeness [%]	99.7	99.8
Redundancy	8	8.2
CC(1/2)	0.996

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, 33.5% PEG400, 0.5% (v/v) 1,2,3-heptanetriol