8WDT

Crystal structure of the human adenosine A2A receptor in complex with photoresponsive ligand photoNECA(blue)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-06-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	372.640, 52.520, 63.400
Unit cell angles	90.00, 94.79, 90.00

Refinement procedure

Resolution	46.420 - 3.340
R-factor	0.2194
Rwork	0.214
R-free	0.26590
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.477
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX (1.18.2-3874)
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.420	3.460
High resolution limit [Å]	3.340	3.340
Rpim	0.132	1.500
Number of reflections	18172	1765
<I/σ(I)>	9.16	1.25
Completeness [%]	99.7	99.21
Redundancy	65.4	62.3
CC(1/2)	0.944	0.458

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6	293	0.1 M Sodium citrate, 0.005-0.03 M Magnesium chloride hexahydrate, 0.15 M Sodium chloride, 27.5-29.0% PEG500DME