7Q26

Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD013

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 1
Unit cell lengths	72.888, 77.100, 82.621
Unit cell angles	88.63, 64.18, 74.79

Refinement procedure

Resolution	55.270 - 1.700
R-factor	0.1952
Rwork	0.195
R-free	0.21540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f9v
RMSD bond length	0.003
RMSD bond angle	0.648
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	73.970	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.068
Rpim	0.032
Number of reflections	165914	8167
<I/σ(I)>	13.3	1.9
Completeness [%]	97.0	95.8
Redundancy	6.9	6.6
CC(1/2)	0.999	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	0.1 M Tris/Bicine pH 8.5, 0.06 M Divalent cations, 30% PEG550MME/PEG20000