7DK1

Crystal structure of Zinc bound SARS-CoV-2 main protease

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.999
Spacegroup name	P 21 21 21
Unit cell lengths	67.620, 102.200, 102.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	72.320 - 1.902
R-factor	0.1906
Rwork	0.190
R-free	0.20940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y2e
RMSD bond length	0.009
RMSD bond angle	0.980
Phasing software	PHASER
Refinement software	BUSTER (2.10.3 (19-MAR-2020))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.320	1.935
High resolution limit [Å]	1.900	1.902
Rmerge	0.087
Number of reflections	56431	35945
<I/σ(I)>	2.69
Completeness [%]	100.0	100
Redundancy	12.8
CC(1/2)	0.999	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	Bis-Tris (0.1 M), PEG 3350 (20%), DMSO (5%)