7INP

Crystal structure of A2A in complex with F235

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	39.350, 179.810, 139.550
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.310 - 2.210
R-factor	0.2039
Rwork	0.202
R-free	0.24220
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]	41.310	2.403
High resolution limit [Å]	2.210	2.210
Rmerge	0.216	1.547
Number of reflections	20574	1029
<I/σ(I)>	10.7
Completeness [%]	90.0	35
Redundancy	8	7.2
CC(1/2)	0.998	0.564

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