5WF6

Agonist bound human A2a adenosine receptor with S91A mutation at 2.90 A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	47.783, 78.226, 86.477
Unit cell angles	90.00, 101.20, 90.00

Refinement procedure

Resolution	29.487 - 2.900
R-factor	0.2544
Rwork	0.253
R-free	0.28770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB 3EML
RMSD bond length	0.003
RMSD bond angle	0.483
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]	44.880	3.000
High resolution limit [Å]	2.900	2.900
Rmerge	0.218	0.710
Number of reflections	13000
<I/σ(I)>	4.6	1.3
Completeness [%]	91.9	74.5
Redundancy	3.3	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	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)