5IUB

Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with compound 12x at 2.1A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-10-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9795
Spacegroup name	C 2 2 21
Unit cell lengths	39.276, 179.551, 139.561
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.621 - 2.100
R-factor	0.1893
Rwork	0.188
R-free	0.21840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iu4
RMSD bond length	0.005
RMSD bond angle	0.421
Data reduction software	XDS (VERSION January 10, 2014)
Data scaling software	Aimless (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]	33.620	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.147	0.959
Number of reflections	27609
<I/σ(I)>	9	1.5
Completeness [%]	94.4	77.7
Redundancy	5	1.8
CC(1/2)	0.995

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