8RWD

Crystal structure of the adenosine A2A receptor in complex with the synthetic photoswitch 'StilSwitch3

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	2021-09-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	39.327, 179.010, 139.328
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.220 - 2.050
R-factor	0.1943
Rwork	0.194
R-free	0.20950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.725
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.440	2.110
High resolution limit [Å]	2.050	2.050
Rpim	0.027	0.468
Number of reflections	31499	2346
<I/σ(I)>	18.1	1.6
Completeness [%]	99.8	97.6
Redundancy	33.9	8.4
CC(1/2)	0.999	0.617

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5	293	0.1 M Sodium citrate pH 5, 0.05 M Sodium thiocyanate, 3% (v/v) 2-methyl-2,4-pentanediol, 32% (v/v) PEG 400, 1 mM Theophylline