5OLG

Structure of the A2A-StaR2-bRIL562-ZM241385 complex at 1.86A 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	2017-05-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1
Spacegroup name	C 2 2 21
Unit cell lengths	39.450, 179.393, 139.600
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.310 - 1.870
R-factor	0.191
Rwork	0.189
R-free	0.22400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mzj
RMSD bond length	0.012
RMSD bond angle	1.447
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]	46.530	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.157	2.197
Number of reflections	42870
<I/σ(I)>	7.7
Completeness [%]	98.6	100
Redundancy	6.2	6.4

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, 0.5 mM theophylline. ZM241385 was subsequently added to motherliquor for the soaking experiment at a final concentration of 0.005 mM.