6JZH

Structure of human A2A adenosine receptor in complex with ZM241385 obtained from SFX experiments under atmospheric pressure

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SACLA BEAMLINE BL3
Synchrotron site	SACLA
Beamline	BL3
Temperature [K]	293
Detector technology	CCD
Collection date	2015-05-19
Detector	MPCCD
Wavelength(s)	1.77
Spacegroup name	C 2 2 21
Unit cell lengths	40.170, 179.590, 142.080
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.356 - 2.250
R-factor	0.1846
Rwork	0.183
R-free	0.21820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4eiy
RMSD bond length	0.003
RMSD bond angle	0.652
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	MOLREP
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.900	2.290
High resolution limit [Å]	2.250	2.250
Number of reflections	25057
<I/σ(I)>	5.9
Completeness [%]	100.0
Redundancy	139
CC(1/2)	0.970	0.811

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE		293	27% (v/v) PEG400, 50-mM sodium thiocyanate, 2% (v/v) 2,5-hexanediol, 100-mM sodium citrate (pH 5.0)