9SS9

Human angiotensin 1-converting enzyme N-domain in complex with captopril

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	2024-04-25
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 1
Unit cell lengths	72.043, 77.499, 80.628
Unit cell angles	89.31, 65.33, 75.34

Refinement procedure

Resolution	74.549 - 2.500
Rwork	0.185
R-free	0.22680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.630
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0431 (refmacat 0.4.105))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	74.550	2.580
High resolution limit [Å]	2.500	2.500
Rpim	0.084	0.605
Number of reflections	52092	4517
<I/σ(I)>	6.2	1.2
Completeness [%]	98.8
Redundancy	7	6.9
CC(1/2)	0.993	0.645

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	289	0.1 M Tris/Bicine pH 8.5, 0.06 M Divalent cations, 30% PEG550MME/PEG20000