5X7D

Structure of beta2 adrenoceptor bound to carazolol and an intracellular allosteric antagonist

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	78
Detector technology	PIXEL
Collection date	2016-10-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	40.460, 75.710, 173.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.977 - 2.703
R-factor	0.2262
Rwork	0.222
R-free	0.26810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2rh1
RMSD bond length	0.009
RMSD bond angle	0.774
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHENIX
Refinement software	PHENIX ((dev_2650: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.770
High resolution limit [Å]	2.700	2.700
Number of reflections	12966	148
<I/σ(I)>	9.1	1.84
Completeness [%]	85.0	13.8
Redundancy	12.2	3.8
CC(1/2)	0.994	0.746

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	7.5	293	0.1 M Tris-HCl, pH 7.5, 30% -37.5% PEG400, 400 mM NH4F, 6% 1,4-butanediol, 1 mM Cmpd-15PA and 1% DMSO.