3NY8

Crystal structure of the human beta2 adrenergic receptor in complex with the inverse agonist ICI 118,551

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	2009-11-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0332
Spacegroup name	P 21 21 21
Unit cell lengths	40.711, 76.148, 174.207
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.810 - 2.840
R-factor	0.22912
Rwork	0.226
R-free	0.29073
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rh1
RMSD bond length	0.010
RMSD bond angle	1.140
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.990
High resolution limit [Å]	2.840	2.840
Number of reflections	12177
<I/σ(I)>	8.4	2.08
Completeness [%]	90.4	72.4
Redundancy	4.52	3.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			293	100 mM Tris/HCl pH 7.5-8.0, 200-500 mM Na-formate, 5% 1,4 butanediol, 27-32% PEG 400, Lipidic Cubic Phase (LCP) Crystallization, temperature 293-295K
1			293	100 mM Tris/HCl pH 7.5-8.0, 200-500 mM Na-formate, 5% 1,4 butanediol, 27-32% PEG 400, Lipidic Cubic Phase (LCP) Crystallization, temperature 293-295K