5IU4

Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with ZM241385 at 1.7A 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	2014-08-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	C 2 2 21
Unit cell lengths	39.428, 179.599, 139.847
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.733 - 1.720
R-factor	0.1687
Rwork	0.167
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code 4EIY
RMSD bond length	0.009
RMSD bond angle	0.822
Data reduction software	XDS (Version January 10, 2014)
Data scaling software	Aimless (0.3.6)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.730	1.750
High resolution limit [Å]	1.720	1.720
Rmerge	0.111	0.994
Number of reflections	49406
<I/σ(I)>	7.2	1.5
Completeness [%]	93.3	93.5
Redundancy	3.1	3
CC(1/2)	0.993

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