9QAS

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-01
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.619914
Spacegroup name	P 1
Unit cell lengths	73.180, 77.600, 82.461
Unit cell angles	88.47, 64.40, 74.77

Refinement procedure

Resolution	74.103 - 2.200
Rwork	0.169
R-free	0.21260
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	2.223
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]	74.500	2.240
High resolution limit [Å]	2.200	2.200
Rmerge	0.057
Rpim	0.036	0.129
Number of reflections	79191	4493
<I/σ(I)>	12.4
Completeness [%]	99.3
Redundancy	3.4
CC(1/2)	0.996	0.959

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