5UNG

XFEL structure of human angiotensin II type 2 receptor (Orthorhombic form) in complex with compound 1 (N-benzyl-N-(2-ethyl-4-oxo-3-{[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl] methyl}-3,4-dihydroquinazolin-6-yl)thiophene-2-carboxamide)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	FREE ELECTRON LASER
Source details	SLAC LCLS BEAMLINE CXI
Synchrotron site	SLAC LCLS
Beamline	CXI
Temperature [K]	294
Detector technology	PIXEL
Collection date	2015-12-09
Detector	CS-PAD CXI-1
Wavelength(s)	1.3
Spacegroup name	P 21 2 21
Unit cell lengths	70.260, 78.790, 93.410
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.960 - 2.800
R-factor	0.242
Rwork	0.241
R-free	0.26200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yay 4zud
RMSD bond length	0.009
RMSD bond angle	0.920
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]	28.960	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.148	1.240
Number of reflections	13330
<I/σ(I)>	4.9	1
Completeness [%]	100.0	100
Redundancy	85.5	27.2

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