8I4S

the complex structure of SARS-CoV-2 Mpro with D8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-08-02
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	98.364, 81.332, 51.675
Unit cell angles	90.00, 114.74, 90.00

Refinement procedure

Resolution	42.410 - 2.200
R-factor	0.1878
Rwork	0.185
R-free	0.22380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.022
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.410	2.279
High resolution limit [Å]	2.200	2.200
Number of reflections	35746	6681
<I/σ(I)>	6.82
Completeness [%]	99.7
Redundancy	3.7
CC(1/2)	0.986	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	12% PEG 20,000, 0.1 M MES monohydrate (pH 6.5)