3NY9

Crystal structure of the human beta2 adrenergic receptor in complex with a novel inverse agonist

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	40.580, 75.900, 174.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.770 - 2.840
R-factor	0.22183
Rwork	0.219
R-free	0.27839
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3d4s
RMSD bond length	0.008
RMSD bond angle	1.230
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	2.980
High resolution limit [Å]	2.840	2.840
Number of reflections	12234
<I/σ(I)>	7.08	1.99
Completeness [%]	91.4	82
Redundancy	3.84	2.93

Crystallization Conditions

crystal ID	method	pH	temperature	details
1			293	100 mM Tris/HCl pH 7.5-8, 5% 1,4 butanediol, 220 mM Na-formate, 27% PEG 400, Lipidic Cubic Phase (LCP) Crystallization, temperature 293-295K
1			293	100 mM Tris/HCl pH 7.5-8, 5% 1,4 butanediol, 220 mM Na-formate, 27% PEG 400, Lipidic Cubic Phase (LCP) Crystallization, temperature 293-295K