8DZ0

Crystal Structure of SARS-CoV-2 Main protease 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	67.914, 99.018, 103.104
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.420 - 2.290
R-factor	0.2219
Rwork	0.219
R-free	0.27530
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]	71.420	2.600
High resolution limit [Å]	2.280	2.280
Number of reflections	15346	767
<I/σ(I)>	4.3
Completeness [%]	89.4
Redundancy	5.7
CC(1/2)	0.973	0.700

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