4EIY

Crystal structure of the chimeric protein of A2aAR-BRIL in complex with ZM241385 at 1.8A resolution

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2011-11-12
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0330
Spacegroup name	C 2 2 21
Unit cell lengths	39.442, 179.516, 140.307
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.730 - 1.800
R-factor	0.17604
Rwork	0.174
R-free	0.21313
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3eml
RMSD bond length	0.014
RMSD bond angle	1.584
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.730	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.100	0.810
Number of reflections	44413
<I/σ(I)>	17.7	1.8
Completeness [%]	95.1	92.8
Redundancy	4	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		5	293	25-28% (v/v) PEG 400, 0.04-0.06M sodium thiocyanate, 2% (v/v) 2,5-hexanediol, 100mM sodium citrate, pH 5.0, Lipid Cubic Phase (LCP), temperature 293K
1		5	293	25-28% (v/v) PEG 400, 0.04-0.06M sodium thiocyanate, 2% (v/v) 2,5-hexanediol, 100mM sodium citrate, pH 5.0, Lipid Cubic Phase (LCP), temperature 293K