10KT

Crystal structure of A2A adenosine receptor A2AR-bRIL in complex with Compound50

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-04-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.
Spacegroup name	C 2 2 21
Unit cell lengths	39.370, 179.380, 140.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.530 - 2.590
R-factor	0.2092
Rwork	0.207
R-free	0.24330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.647
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (2.0_5885)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	89.690	2.650
High resolution limit [Å]	2.587	2.590
Number of reflections	29661	1009
<I/σ(I)>	6.61
Completeness [%]	98.9	85.8
Redundancy	20
CC(1/2)	0.990	0.096

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	293	0.1 M sodium citrate buffer pH 5.0, 0.02-0.04 M Na thiocyanate, 27-30% PEG400, and 2% (v/v) 2, 5-Hexanediol