28KD

ACE2 extracellular domain in complex with the macrocyclic peptide GR3.1.2

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	2026-01-30
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	74.257, 77.816, 115.179
Unit cell angles	90.00, 100.82, 90.00

Refinement procedure

Resolution	64.110 - 2.020
R-factor	0.21981
Rwork	0.218
R-free	0.27275
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.676
Data reduction software	XDS
Data scaling software	DIALS
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.110	2.050
High resolution limit [Å]	2.020	2.020
Rmerge	0.229	2.735
Rmeas	0.247	2.947
Rpim	0.093	1.092
Total number of observations	595232	29924
Number of reflections	85007	4176
<I/σ(I)>	6.6	0.5
Completeness [%]	100.0
Redundancy	7	7.2
CC(1/2)	0.994	0.309

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	0.04 M KH2PO4; 16 %w/v PEG 8K; 20 %v/v Glycerol