8DZ1

Crystal Structure of SARS-CoV-2 Main protease mutant M49I in complex with Ensitrelvir

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS SIRUS BEAMLINE MANACA
Synchrotron site	LNLS SIRUS
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	67.590, 99.066, 103.352
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.520 - 2.080
R-factor	0.22
Rwork	0.218
R-free	0.25610
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mbg
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.520	2.300
High resolution limit [Å]	2.000	2.000
Number of reflections	25100	1256
<I/σ(I)>	6.2
Completeness [%]	90.1
Redundancy	5
CC(1/2)	0.980	0.540

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