7ZQV

Structure of the SARS-CoV-2 main protease in complex with AG7404

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-3
Synchrotron site	ESRF
Beamline	MASSIF-3
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-08
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.96770
Spacegroup name	P 1 21 1
Unit cell lengths	45.309, 54.082, 115.011
Unit cell angles	90.00, 100.34, 90.00

Refinement procedure

Resolution	48.840 - 2.260
R-factor	0.19252
Rwork	0.190
R-free	0.24054
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.006
RMSD bond angle	1.444
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.840	2.450
High resolution limit [Å]	2.260	2.260
Number of reflections	18801	941
<I/σ(I)>	4.5
Completeness [%]	89.5
Redundancy	2.5
CC(1/2)	0.985	0.802

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	Sodium chloride, HEPES pH 7 and PEG 3350