8TOT

ACE2-peptide2 complex crystal form 2

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	2022-08-16
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9537
Spacegroup name	P 1 21 1
Unit cell lengths	111.661, 89.308, 118.508
Unit cell angles	90.00, 116.93, 90.00

Refinement procedure

Resolution	49.240 - 2.800
R-factor	0.2115
Rwork	0.210
R-free	0.24170
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	0.964
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]	49.880	2.880
High resolution limit [Å]	2.800	2.800
Number of reflections	51159	4019
<I/σ(I)>	9.7
Completeness [%]	99.2
Redundancy	6.8
CC(1/2)	0.998	0.777

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	291	PEG4000, ammonium acetate, sodium citrate, glycerol