7Q29

Crystal structure of Angiotensin-1 converting enzyme C-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	2018-02-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9159
Spacegroup name	P 21 21 21
Unit cell lengths	56.164, 84.765, 132.728
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	66.360 - 1.600
R-factor	0.161
Rwork	0.161
R-free	0.18430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f9t
RMSD bond length	0.004
RMSD bond angle	0.756
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]	66.360	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.213
Rpim	0.044
Number of reflections	84046	3962
<I/σ(I)>	11.1	2.4
Completeness [%]	99.6	96.8
Redundancy	23.9	17.4
CC(1/2)	0.998	0.413

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