7ARO

Crystal structure of the non-ribose partial agonist LUF5833 bound to the adenosine A2A receptor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-05-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.000
Spacegroup name	C 2 2 21
Unit cell lengths	39.541, 181.027, 140.853
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.090 - 3.119
R-factor	0.2247
Rwork	0.223
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5iu4
RMSD bond length	0.007
RMSD bond angle	0.810
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.090	3.310
High resolution limit [Å]	3.120	3.120
Number of reflections	7990	399
<I/σ(I)>	5.2
Completeness [%]	92.6
Redundancy	3.9
CC(1/2)	0.992	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		300	29-32% PEG 400, 0.1M tri-sodium Citrate pH = 5.3-5.4, 0.05M Sodium Thiocyanate, 2.5 % 2,5-hexanediol