8A2P

Room-temperature structure of the stabilised A2A-LUAA47070 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	40.437, 181.839, 144.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	90.920 - 3.500
R-factor	0.2055
Rwork	0.201
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5olv
RMSD bond length	0.008
RMSD bond angle	1.466
Data scaling software	DIALS (1.10.1)
Phasing software	PHASER (v3.24)
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.930	3.560
High resolution limit [Å]	3.500	3.500
Number of reflections	7126	344
<I/σ(I)>	13.68	2.11
Completeness [%]	99.6	100
Redundancy	88.9	36
CC(1/2)	0.973	0.595

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