7IN8

Crystal structure of A2A in complex with 10 mM ZM241385 for 3h

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	2022-05-15
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.999985
Spacegroup name	C 2 2 21
Unit cell lengths	39.320, 179.660, 139.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.410 - 2.520
R-factor	0.2538
Rwork	0.251
R-free	0.30020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.000
RMSD bond angle	0.000
Data reduction software	XDS (Version Jan 10, 2022)
Data scaling software	XSCALE
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.800	2.690
High resolution limit [Å]	2.540	2.540
Rmerge	0.510	3.890
Number of reflections	17064	2664
<I/σ(I)>	5.18
Completeness [%]	99.6	98.5
Redundancy	5.93	5.54
CC(1/2)	0.980	0.320

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	5.5	293	0.1M MES PH 5.5, 0.2M K/NA TARTRATE, 27.5-40% PEG400, 0.5-1% (V/V) (+/-)-2-METHYL-2,4-PENTANEDIOL