7ING

Crystal structure of A2A in complex with F99

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	2023-06-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.00005
Spacegroup name	C 2 2 21
Unit cell lengths	39.430, 178.700, 139.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.080 - 2.150
R-factor	0.2088
Rwork	0.207
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.000
RMSD bond angle	0.000
Data reduction software	XDS (Version Jan 30, 2023)
Data scaling software	pointless (1.12.16)
Phasing software	PHASER (2.5.6)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	55.080	2.262
High resolution limit [Å]	2.155	2.155
Rmerge	0.209	1.704
Number of reflections	24221	1211
<I/σ(I)>	8.2
Completeness [%]	89.3	35.4
Redundancy	8.2	8.9
CC(1/2)	0.998	0.505

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