9AUM

Structure of SARS-CoV-2 Mpro mutant (T21I,S144A,T304I) in complex with Nirmatrelvir (PF-07321332)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-25
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	45.396, 63.855, 105.163
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.290 - 1.539
R-factor	0.1966
Rwork	0.195
R-free	0.22900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.110
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]	41.680	1.650
High resolution limit [Å]	1.540	1.540
Number of reflections	36169	1808
<I/σ(I)>	9.8
Completeness [%]	78.4
Redundancy	5.5
CC(1/2)	0.998	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	0.1 M Tris, pH 8, 20 % 2-propanol, 5 % PEG8000