9QAO

Human angiotensin-1 converting enzyme C-domain in complex with trandolaprilat

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.953731
Spacegroup name	P 21 21 21
Unit cell lengths	57.036, 84.924, 134.306
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.882 - 2.300
Rwork	0.188
R-free	0.26120
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	2.266
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	134.310	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.316	1.617
Rpim	0.091	0.664
Number of reflections	29803	2891
<I/σ(I)>	6.6
Completeness [%]	100.0
Redundancy	13
CC(1/2)	0.992	0.745

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	289.15	0.1 M MIB pH 4.0, 5% glycerol, 15% PEG 3350