7D64

The crystal structure of SARS-CoV-2 3CLpro with Zinc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-07-31
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	111.595, 53.388, 45.398
Unit cell angles	90.00, 101.43, 90.00

Refinement procedure

Resolution	44.498 - 2.450
R-factor	0.199986122321
Rwork	0.196
R-free	0.26539
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6m2q
RMSD bond length	0.010
RMSD bond angle	1.180
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.500	2.538
High resolution limit [Å]	2.450	2.450
Rmerge	0.078	0.614
Number of reflections	9708	958
<I/σ(I)>	10.3
Completeness [%]	99.0
Redundancy	4.1
CC(1/2)	0.996	0.763

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.1 M Mes pH 6.5, 15 % PEG20000