5WF5

Agonist bound human A2a adenosine receptor with D52N mutation at 2.60 A resolution

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	2016-10-28
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	47.686, 77.769, 86.488
Unit cell angles	90.00, 101.05, 90.00

Refinement procedure

Resolution	29.909 - 2.600
R-factor	0.2158
Rwork	0.214
R-free	0.25090
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 3EML
RMSD bond length	0.003
RMSD bond angle	0.459
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((dev_2614: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.800	2.690
High resolution limit [Å]	2.600	2.600
Rmerge	0.180	0.880
Number of reflections	17786
<I/σ(I)>	8.1	1.1
Completeness [%]	92.3	69.4
Redundancy	4.4	3
CC(1/2)		0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		296	100 mM sodium citrate pH 5, 24-27% (v/v) polyethylene glycol (PEG) 400, 30-80 mM MgCl 2 , 5% (v/v) Jeffamine M-600 pH 7 (Hampton)