8DS2

Structure of SARS-CoV-2 Mpro in complex with the nsp13-nsp14 (C13) cut site sequence (form 2)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	48.996, 107.440, 54.388
Unit cell angles	90.00, 103.50, 90.00

Refinement procedure

Resolution	47.640 - 1.600
R-factor	0.1556
Rwork	0.154
R-free	0.18680
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.640	1.650
High resolution limit [Å]	1.600	1.600
Rmerge	0.076	0.777
Rpim	0.030
Number of reflections	84342	6807
<I/σ(I)>	17.12
Completeness [%]	96.9	95.1
Redundancy	7.1	7
CC(1/2)	0.999	0.854

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.8M Succinic Acid (pH 7.0)