9AUO

Structure of SARS-CoV-2 Mpro mutant (L50F,T304I)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-09-28
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	121.869, 82.702, 64.234
Unit cell angles	90.00, 90.38, 90.00

Refinement procedure

Resolution	68.430 - 2.423
R-factor	0.2782
Rwork	0.276
R-free	0.31530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.860
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	BUSTER (2.11.8 (8-JUN-2022))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	68.430	2.596
High resolution limit [Å]	2.420	2.420
Number of reflections	20317	1016
<I/σ(I)>	8.9
Completeness [%]	83.4
Redundancy	3.5
CC(1/2)	0.998	0.578

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	0.1 M MES, pH 5.6, 13 % PEG 4000