9AUL

Structure of SARS-CoV-2 Mpro mutant (A173V,T304I)) in complex with Nirmatrelvir (PF-07321332)

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	2022-07-27
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 21 21 2
Unit cell lengths	45.560, 64.096, 105.485
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	105.480 - 2.421
R-factor	0.2062
Rwork	0.203
R-free	0.27720
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.950
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]	105.480	2.580
High resolution limit [Å]	2.421	2.421
Number of reflections	10221	511
<I/σ(I)>	6.1
Completeness [%]	82.8
Redundancy	6.5
CC(1/2)	0.986	0.507

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	5 % MPD, 0.1 M HEPES, pH 7.5, 10 % PEG 10000