7Q25

Crystal structure of Angiotensin-1 converting enzyme N-domain in complex with dual ACE/NEP inhibitor AD012

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	72.935, 77.482, 82.489
Unit cell angles	88.39, 64.24, 74.99

Refinement procedure

Resolution	63.170 - 1.600
R-factor	0.1882
Rwork	0.188
R-free	0.21230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f9v
RMSD bond length	0.010
RMSD bond angle	0.880
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]	73.940	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.063
Rpim	0.026
Number of reflections	199691	9804
<I/σ(I)>	11.6	1.7
Completeness [%]	96.7	95.4
Redundancy	6.9	6.5
CC(1/2)	0.999	0.461

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