5VRA

2.35-Angstrom In situ Mylar structure of human A2A adenosine receptor at 100 K

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	2016-04-09
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	C 2 2 21
Unit cell lengths	39.820, 178.900, 140.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.419 - 2.350
R-factor	0.1995
Rwork	0.198
R-free	0.22250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eiy
RMSD bond length	0.003
RMSD bond angle	0.765
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.11.1_2575)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.530	2.430
High resolution limit [Å]	2.350	2.350
Rmerge	0.154	0.611
Number of reflections	19560	1384
<I/σ(I)>	6.6	1.9
Completeness [%]	91.0	68
Redundancy	4.1	2
CC(1/2)	0.980	0.560

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	293	25-28% PEG400, 0.04-0.06 M sodium thiocyanate, 2% 2,5-hexanediol, and 100 mM sodium citrate pH 5.0