3REY

Thermostabilised adenosine A2A receptor in complex with XAC

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	200
Detector technology	PIXEL
Collection date	2010-05-06
Detector	PSI PILATUS 6M
Wavelength(s)	0.9777
Spacegroup name	I 2 2 2
Unit cell lengths	111.865, 113.061, 126.802
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.938 - 3.309
R-factor	0.2999
Rwork	0.299
R-free	0.31930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pwh
RMSD bond length	0.001
RMSD bond angle	0.394
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.4_84))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.690	3.480
High resolution limit [Å]	3.300	3.300
Number of reflections	10627
Completeness [%]	89.8	90.7
Redundancy	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.2	277	32-42% PEG1000, 0.25M MGCL2, 0.3% NG, 0.1%(W/V) 1-BUTANOL, 0.05% CYMAL-6, 0.1M TRIS-HCL(PH 8.1), VAPOR DIFFUSION, SITTING DROP, temperature 277K