5OLH

Structure of the A2A-StaR2-bRIL562-Vipadenant complex at 2.6A obtained from in meso soaking experiments.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-04-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	39.400, 179.334, 141.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.820 - 2.600
R-factor	0.203
Rwork	0.200
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mzj
RMSD bond length	0.003
RMSD bond angle	0.739
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]	29.820	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.248	1.232
Number of reflections	15853
<I/σ(I)>	8.3	1.8
Completeness [%]	99.5	98.7
Redundancy	8.3	5.1

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 Vipadenant was added to the mother liquor to a concentration of 0.005 mM for the soaking experiments.