8A2O

Room-temperature structure of the stabilised A2A-Theophylline complex determined by synchrotron serial crystallography

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	293
Detector technology	PIXEL
Collection date	2019-10-10
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96862
Spacegroup name	C 2 2 21
Unit cell lengths	40.531, 182.311, 144.267
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	23.630 - 3.450
R-factor	0.2197
Rwork	0.218
R-free	0.24120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mzj
RMSD bond length	0.002
RMSD bond angle	0.638
Data reduction software	DIALS (1.10.1)
Phasing software	PHASER (v3.24)
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.630	3.540
High resolution limit [Å]	3.450	3.450
Number of reflections	7416	346
<I/σ(I)>	20.64	1.48
Completeness [%]	99.4	96.9
Redundancy	233.6	17.3
CC(1/2)	0.985	0.236

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	4.5	293	0.1 M tri-sodium citrate pH 4.5, 0.05 M sodium thiocyanate, 29% (v/v) polyethylene glycol 400, 2% (v/v) 2,5-hexanediol