9SSB

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

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	73.532, 101.880, 114.274
Unit cell angles	84.90, 85.46, 81.35

Refinement procedure

Resolution	72.530 - 2.000
Rwork	0.201
R-free	0.22570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.605
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]	72.530	2.030
High resolution limit [Å]	2.000	2.000
Rpim	0.080	0.765
Number of reflections	216060	10632
<I/σ(I)>	6
Completeness [%]	98.1
Redundancy	3.5
CC(1/2)	0.988	0.417

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