5K2D

1.9A angstrom A2a adenosine receptor structure with MR phasing using XFEL data

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	2015-04-01
Detector	CS-PAD CXI-1
Wavelength(s)	1.27
Spacegroup name	C 2 2 21
Unit cell lengths	40.360, 180.740, 142.800
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.440 - 1.900
R-factor	0.176
Rwork	0.174
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eiy
RMSD bond length	0.010
RMSD bond angle	1.191
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.437	2.000
High resolution limit [Å]	1.900	1.900
Number of reflections	41882
<I/σ(I)>	6	0.6
Completeness [%]	100.0	100
Redundancy	291	62

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	293	28 % (v/v) PEG 400, 40 mM sodium thiocyanate and 100 mM sodium citrate buffer pH 5.0