5OM1

Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 2.1A obtained from in meso soaking experiments (1 hour soak).

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	2015-11-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96857
Spacegroup name	C 2 2 21
Unit cell lengths	39.537, 179.854, 140.323
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.830 - 2.100
R-factor	0.1892
Rwork	0.188
R-free	0.20970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mzj
RMSD bond length	0.002
RMSD bond angle	0.923
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]	33.830	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.146	1.355
Rpim	0.061	0.564
Number of reflections	29886	2394
<I/σ(I)>	10	1.5
Completeness [%]	100.0	100
Redundancy	6.6	6.7
CC(1/2)	0.997	0.524

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 Compound 4e was added to the mother liquor to a concentration of 0.005 mM for the soaking experiments.