9H1C

Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with dual ACE/NEP inhibitor AD014

This is a non-PDB format compatible entry.

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	56.728, 84.744, 134.425
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.690 - 1.800
R-factor	0.1723
Rwork	0.171
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.758
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.740	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.286
Rpim	0.063
Number of reflections	61018	3580
<I/σ(I)>	10	1.3
Completeness [%]	100.0	99.7
Redundancy	21.5	21.5
CC(1/2)	0.997	0.574

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