3NY8

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

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
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

Crystal Properties
Matthews coefficient	Solvent content
2.41	49.02

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 40.711	α = 90
b = 76.148	β = 90
c = 174.207	γ = 90

Symmetry
Space Group	P 21 21 21

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2009-11-19	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MARMOSAIC 300 mm CCD		2009-12-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.0332	APS	23-ID-D
2	SYNCHROTRON	APS BEAMLINE 23-ID-D	1.0332	APS	23-ID-D

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1,2	2.84	40	90.4	0.141	8.4	4.52	13472	12177		-3

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1,2	2.84	2.99	72.4		0.498	2.08	3.27	1875

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 2RH1	2.84	37.81	11566	609	100	0.22912	0.22585	0.29073	RANDOM	45.899

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
5.84			-0.97		-4.88

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.123
r_dihedral_angle_4_deg	19.698
r_dihedral_angle_3_deg	17.026
r_dihedral_angle_1_deg	5.472
r_scangle_it	1.472
r_angle_refined_deg	1.14
r_angle_other_deg	0.874
r_scbond_it	0.863
r_mcangle_it	0.8
r_mcbond_it	0.423

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.123
r_dihedral_angle_4_deg	19.698
r_dihedral_angle_3_deg	17.026
r_dihedral_angle_1_deg	5.472
r_scangle_it	1.472
r_angle_refined_deg	1.14
r_angle_other_deg	0.874
r_scbond_it	0.863
r_mcangle_it	0.8
r_mcbond_it	0.423
r_chiral_restr	0.061
r_mcbond_other	0.047
r_bond_refined_d	0.01
r_gen_planes_refined	0.004
r_bond_other_d	0.002
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3527
Nucleic Acid Atoms
Solvent Atoms	22
Heterogen Atoms	149

Software

Software
Software Name	Purpose
Blu-Ice	data collection
PHASER	phasing
REFMAC	refinement
XDS	data reduction
XSCALE	data scaling

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.