8JWY

Crystal structure of A2AR-T4L in complex with 2-118

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	99
Detector technology	PIXEL
Collection date	2022-11-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	46.920, 76.380, 85.340
Unit cell angles	90.00, 101.97, 90.00

Refinement procedure

Resolution	24.900 - 2.330
R-factor	0.208
Rwork	0.206
R-free	0.24470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.501
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.900	2.470
High resolution limit [Å]	2.330	2.330
Number of reflections	25253	4059
<I/σ(I)>	11.6	1.9
Completeness [%]	99.6
Redundancy	20
CC(1/2)	0.990	0.640

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	6.8	291	100 mM sodium cacodylate trihydrate pH 6.8, 200 mM sodium tartrate dibasic dihydrate, 30% PEG 400