5UIG

Crystal structure of adenosine A2A receptor bound to a novel triazole-carboximidamide antagonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-03-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.0
Spacegroup name	P 41 21 2
Unit cell lengths	131.222, 131.222, 89.714
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	131.220 - 3.500
R-factor	0.27719
Rwork	0.276
R-free	0.29883
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eiy
RMSD bond length	0.005
RMSD bond angle	0.912
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall
Low resolution limit [Å]	131.220
High resolution limit [Å]	3.500
Number of reflections	18101
<I/σ(I)>	11
Completeness [%]	95.5
Redundancy	6.3
CC(1/2)	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.045 M MES, 0.045 M MgCl2, 28% PEG400, 5% Jeffamine M-600 (pH 7.0)