9RVA

Crystal structure of the extracellular part of human ACE2 in complex with the macrocyclic peptide WJL-63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-15
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	103.100, 89.100, 112.700
Unit cell angles	90.00, 108.30, 90.00

Refinement procedure

Resolution	46.640 - 2.200
R-factor	0.1884
Rwork	0.186
R-free	0.22560
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.091
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.20_4459: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.640	9.840	2.260
High resolution limit [Å]	2.200	6.960	2.200
Rmerge	0.493	0.180	2.061
Rmeas	0.580	0.212	2.435
Number of reflections	94893	1919	6960
<I/σ(I)>	7.96
Completeness [%]	98.1
Redundancy	6.9
CC(1/2)	0.891	0.965	0.266

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.2 M ammonium sulfate, 0.1 M HEPES pH 7.5, 16% (w/v) PEG 4000, 10% (v/v) isopropanol