7Q28

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	56.254, 84.780, 133.376
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.550 - 1.650
R-factor	0.1639
Rwork	0.163
R-free	0.18310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f9t
RMSD bond length	0.005
RMSD bond angle	0.821
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]	84.780	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.183
Rpim	0.032
Number of reflections	77571	3761
<I/σ(I)>	15.2	1.2
Completeness [%]	100.0	99.7
Redundancy	32.7	22.1
CC(1/2)	0.999	0.512

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	289	0.1 M MIB pH 4.0, 5% glycerol, 15% PEG 3350