5OLO

Structure of the A2A-StaR2-bRIL562-Tozadenant complex at 3.1A obtained from in meso soaking experiments.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-12-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96862
Spacegroup name	C 2 2 21
Unit cell lengths	39.383, 181.013, 141.774
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.480 - 3.100
R-factor	0.204
Rwork	0.199
R-free	0.24500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mzj
RMSD bond length	0.002
RMSD bond angle	0.733
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.12RC2_2821))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.480	3.310
High resolution limit [Å]	3.100	3.100
Rmerge	0.171	1.246
Rpim	0.078
Number of reflections	9667
<I/σ(I)>	8.3
Completeness [%]	99.9	100
Redundancy	5.7	5.9
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293.15	Crystal growth: 0.l M tri-sodium citrate pH 5.3-5.4, 0.05 M sodium thiocyanate, 29-32% PEG400, 2% (v/v) 2,5-hexanediol and 0.5 mM theophylline Tozadenant was added to the mother liquor to a concentration of 0.005 mM for the soaking experiments.