8DS1

Structure of SARS-CoV-2 Mpro in complex with nsp12-nsp13 (C12) cut site sequence

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.18
Spacegroup name	P 1 21 1
Unit cell lengths	67.001, 105.783, 276.341
Unit cell angles	90.00, 90.93, 90.00

Refinement procedure

Resolution	48.520 - 2.190
R-factor	0.2005
Rwork	0.198
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.520	48.520	2.440
High resolution limit [Å]	2.190	13.150	2.400
Rmerge	0.134	0.025	2.109
Total number of observations		5776	50197
Number of reflections	150463	956	7327
<I/σ(I)>	10.9	41.2	1
Completeness [%]	99.8	97.8	99.7
Redundancy	6.8	6	6.9
CC(1/2)	0.998	0.999	0.469

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.15M DL-Malic acid (pH 7.0), 20% PEG 3350