8E26

Crystal Structure of SARS-CoV-2 Main Protease N142S mutant in complex with Nirmatrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRUS BEAMLINE MANACA
Synchrotron site	LNLS SIRUS
Beamline	MANACA
Temperature [K]	293
Detector technology	PIXEL
Collection date	2022-05-19
Detector	DECTRIS PILATUS 2M
Wavelength(s)	0.9772
Spacegroup name	P 21 21 21
Unit cell lengths	67.841, 100.619, 103.356
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.313 - 1.845
Rwork	0.224
R-free	0.26540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mbg
RMSD bond length	0.005
RMSD bond angle	1.289
Data reduction software	autoPROC
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.313	2.207
High resolution limit [Å]	1.845	1.845
Number of reflections	24397	7
<I/σ(I)>	4.4	1.5
Completeness [%]	39.6	10.2
Redundancy	4
CC(1/2)	0.949	0.823

Crystallization Conditions

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