7Q27

Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD011

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-12-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	56.454, 85.586, 134.052
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.130 - 1.500
R-factor	0.149
Rwork	0.148
R-free	0.17810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f9t
RMSD bond length	0.011
RMSD bond angle	1.049
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]	52.030	1.530
High resolution limit [Å]	1.500	1.500
Rmerge	0.221
Rpim	0.047
Number of reflections	104713	5124
<I/σ(I)>	12	2.7
Completeness [%]	100.0	99.8
Redundancy	23.2	22.9
CC(1/2)	0.998	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	289	0.1 M MIB pH 4.0, 5% glycerol, 16% PEG 3350