7Z70

Crystal structure of Angiotensin-1 converting enzyme C-domain in complex with fosinoprilat

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	2021-02-05
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	56.563, 85.987, 134.686
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.150 - 1.850
R-factor	0.175
Rwork	0.174
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6f9t
RMSD bond length	0.005
RMSD bond angle	0.700
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]	134.690	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.341
Rpim	0.098
Number of reflections	56970	3456
<I/σ(I)>	5.2	0.7
Completeness [%]	100.0
Redundancy	13
CC(1/2)	0.990	0.327

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