5UNH

Synchrotron structure of human angiotensin II type 2 receptor in complex with compound 2 (N-[(furan-2-yl)methyl]-N-(4-oxo-2-propyl-3-{[2'-(2H-tetrazol-5-yl)[1,1'- biphenyl]-4-yl]methyl}-3,4-dihydroquinazolin-6-yl)benzamide)

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	PIXEL
Collection date	2016-12-04
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	78.420, 68.200, 89.060
Unit cell angles	90.00, 104.32, 90.00

Refinement procedure

Resolution	30.000 - 2.900
R-factor	0.218
Rwork	0.216
R-free	0.25900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yay 4zud
RMSD bond length	0.009
RMSD bond angle	0.970
Data reduction software	CrystFEL
Data scaling software	CrystFEL
Phasing software	PHASER
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	3.060
High resolution limit [Å]	2.900	2.900
Rmerge	0.130	0.440
Number of reflections	18479
<I/σ(I)>	5.8	1.8
Completeness [%]	91.0	83.2
Redundancy	3.5	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	LIPIDIC CUBIC PHASE	8	293	100 mM Tris-HCl, pH 8.0, 25 mM potassium formate, 25% (v/v) PEG400, and 0.3% (v/v) (+/-)-2-Methyl-2,4-pentanediol