7JP1

Structure of wild-type substrate free SARS-CoV-2 Mpro.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-05-27
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03317
Spacegroup name	C 1 2 1
Unit cell lengths	113.186, 52.752, 44.575
Unit cell angles	90.00, 102.72, 90.00

Refinement procedure

Resolution	27.620 - 1.800
R-factor	0.1913
Rwork	0.189
R-free	0.23250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6lu7
RMSD bond length	0.013
Data reduction software	xia2
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.620	27.600	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.064	0.048	0.501
Rmeas	0.077	0.056	0.663
Rpim	0.042	0.030	0.427
Total number of observations		651	2302
Number of reflections	23130	203	1147
<I/σ(I)>	9.8	22.3	1.4
Completeness [%]	96.9	96.5	81.8
Redundancy	3.1	3.2	2
CC(1/2)	0.997	0.995	0.675

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1 M MES pH 6.5, 15-20% PEG 3350