9GBO

Human Angiotensin-1 converting enzyme C-domain in complex with a diprolyl inhibitor- SG16

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	2019-10-21
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	56.781, 84.915, 135.065
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.624 - 2.000
Rwork	0.196
R-free	0.25540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.601
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	135.060	2.050
High resolution limit [Å]	2.000	2.000
Rpim	0.066	0.613
Number of reflections	44900	3243
<I/σ(I)>	8.1
Completeness [%]	99.8
Redundancy	25.9
CC(1/2)	0.988	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.1 M MIB pH 4.0, 5% glycerol, and 15% PEG 3350