5OLZ

Structure of the A2A-StaR2-bRIL562-Compound 4e complex at 1.9A obtained from bespoke co-crystallisation 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	2015-11-24
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.96857
Spacegroup name	C 2 2 21
Unit cell lengths	39.369, 179.247, 140.066
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.706 - 1.900
R-factor	0.1738
Rwork	0.173
R-free	0.19630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5mzj
RMSD bond length	0.003
RMSD bond angle	0.989
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]	33.710	1.940
High resolution limit [Å]	1.900	1.900
Rmerge	0.080	1.174
Rpim	0.040	0.583
Number of reflections	39460	2521
<I/σ(I)>	11.3	1.4
Completeness [%]	99.3	99.6
Redundancy	4.7	4.8
CC(1/2)	0.999	0.421

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293.15	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 0.005 mM Compound 4e.