8TOR

ACE2-peptide 2 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX2
Synchrotron site	Australian Synchrotron
Beamline	MX2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	H 3
Unit cell lengths	180.199, 180.199, 70.068
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.120 - 2.200
R-factor	0.1813
Rwork	0.180
R-free	0.20630
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.647
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.120	2.270
High resolution limit [Å]	2.200	2.200
Number of reflections	43006	3651
<I/σ(I)>	11.4	1.4
Completeness [%]	99.7	97.2
Redundancy	10.5
CC(1/2)	0.999	0.859

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4	291	PEG5KMME, magnesium formate, sodium acetate