5NM4

A2A Adenosine receptor room-temperature structure determined by serial femtosecond crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	293
Detector technology	PIXEL
Collection date	2016-07-14
Detector	CS-PAD CXI-2
Wavelength(s)	1.3
Spacegroup name	C 2 2 21
Unit cell lengths	39.890, 179.150, 141.200
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.587 - 1.700
R-factor	0.2134
Rwork	0.212
R-free	0.23540
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.139
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHENIX
Refinement software	PHENIX ((1.10.1_2155: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.200	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	56793	3138
<I/σ(I)>	2.93	0.44
Completeness [%]	93.7	53.59
Redundancy	23.3	3
CC(1/2)	0.970	0.110

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	291	0.1M sodium citrate pH 5.0, 0.05M sodium thiocyanate, 28-34% PEG400, 5 mM ZM241385, 2% (v/v) 1,6-hexanediol