8DZA

Crystal Structure of SARS-CoV-2 Main protease A193T mutant in complex with Nirmatrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRIUS BEAMLINE MANACA
Synchrotron site	LNLS SIRIUS
Beamline	MANACA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-27
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.977180
Spacegroup name	P 21 21 21
Unit cell lengths	67.989, 99.979, 103.638
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.058 - 1.961
Rwork	0.201
R-free	0.24190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mbg
RMSD bond length	0.007
RMSD bond angle	1.417
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.060	2.030
High resolution limit [Å]	1.960	1.960
Number of reflections	29962	85
<I/σ(I)>	7.8
Completeness [%]	58.7
Redundancy	7.8
CC(1/2)	0.991	0.253

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M MES, pH 6.7, 5% v/v DMSO, 8% w/v PEG4000, 30% w/v PEG400