9AUN

Structure of SARS-CoV-2 Mpro mutant (T21I,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	123.271, 82.080, 64.372
Unit cell angles	90.00, 90.33, 90.00

Refinement procedure

Resolution	32.190 - 2.290
R-factor	0.2447
Rwork	0.242
R-free	0.29100
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.940
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]	68.300	2.469
High resolution limit [Å]	2.290	2.290
Number of reflections	20879	1044
<I/σ(I)>	14.4
Completeness [%]	72.0
Redundancy	3.5
CC(1/2)	0.999	0.524

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	0.1 M MES, pH 6, 13.2 % PEG 4000