9GBL

Human Angiotensin-1 converting enzyme C-domain in complex with a diprolyl inhibitor- SG18

This is a non-PDB format compatible entry.

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)	0.97625
Spacegroup name	P 21 21 21
Unit cell lengths	56.821, 85.683, 135.120
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.466 - 2.400
Rwork	0.178
R-free	0.24870
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.013
RMSD bond angle	2.653
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]	135.120	2.490
High resolution limit [Å]	2.400	2.400
Rpim	0.062	0.296
Number of reflections	26594	2750
<I/σ(I)>	8.4
Completeness [%]	100.0
Redundancy	25.7
CC(1/2)	0.994	0.841

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