9AUJ

Structure of SARS-CoV-2 Mpro mutant (S144A) 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	2021-12-09
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	114.629, 53.063, 45.504
Unit cell angles	90.00, 102.68, 90.00

Refinement procedure

Resolution	47.940 - 1.486
R-factor	0.202
Rwork	0.201
R-free	0.21880
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)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.940	1.569
High resolution limit [Å]	1.486	1.486
Rmerge	0.039	0.664
Number of reflections	36035	1802
<I/σ(I)>	13.3
Completeness [%]	81.9
Redundancy	3.4
CC(1/2)	0.999	0.632

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		294	0.1 M imidazole (pH 7.0), 20 % PEG 6000