7IP9

Crystal structure of A2A in complex with FU336-22

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-07-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9677
Spacegroup name	C 2 2 21
Unit cell lengths	39.602, 179.010, 139.763
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	89.500 - 2.100
R-factor	0.1872
Rwork	0.184
R-free	0.23850
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]	89.500	2.283
High resolution limit [Å]	2.104	2.104
Rmerge	0.155	1.179
Number of reflections	22847	1142
<I/σ(I)>	8.9
Completeness [%]	88.1	33.7
Redundancy	6.4	3.4
CC(1/2)	0.996	0.544

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