5MZP

Crystal structure of stabilized A2A adenosine receptor A2AR-StaR2-bRIL in complex with caffeine at 2.1A 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	2016-03-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.96862
Spacegroup name	C 2 2 21
Unit cell lengths	39.442, 179.870, 139.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.527 - 2.100
R-factor	0.1967
Rwork	0.196
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iu4
RMSD bond length	0.027
RMSD bond angle	0.953
Data reduction software	XDS (v1.0)
Data scaling software	Aimless (6.5.019)
Phasing software	PHASER (2.5.7)
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.940	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.130	0.977
Rpim		0.532
Number of reflections	29678	2379
<I/σ(I)>	8.2	1.4
Completeness [%]	98.7	99.9
Redundancy	4.8	4.9
CC(1/2)	0.996	0.454

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