7IOP

Crystal structure of A2A in complex with FU163-33

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	39.275, 179.730, 140.545
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.360 - 1.920
R-factor	0.1949
Rwork	0.193
R-free	0.22960
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]	55.360	2.112
High resolution limit [Å]	1.917	1.917
Rmerge	0.224	2.542
Number of reflections	28555	1428
<I/σ(I)>	8.8
Completeness [%]	88.0	41.7
Redundancy	6.2	5.8
CC(1/2)	0.993	0.352

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