9AUK

Structure of SARS-CoV-2 Mpro mutant (A173V) 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	2022-11-16
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	45.475, 54.569, 114.929
Unit cell angles	90.00, 101.37, 90.00

Refinement procedure

Resolution	112.670 - 1.880
R-factor	0.2098
Rwork	0.207
R-free	0.25330
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.020
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]	112.670	2.060
High resolution limit [Å]	1.880	1.880
Rmerge	0.104
Number of reflections	31343	1568
<I/σ(I)>	7.8
Completeness [%]	69.4
Redundancy	7.8
CC(1/2)	0.996	0.592

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	0.2 M NaCl, 0.1 M HEPES, pH 7, 20 % PEG 6000