8DRR

Product structure of SARS-CoV-2 Mpro C145A mutant in complex with nsp4-nsp5 (C4) cut site sequence

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 2 21 21
Unit cell lengths	67.255, 107.417, 138.072
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.460 - 2.000
R-factor	0.2076
Rwork	0.206
R-free	0.23710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	84.780	84.780	2.050
High resolution limit [Å]	2.000	9.380	2.000
Rmerge	0.087	0.031	2.185
Total number of observations	603902	5714	41345
Number of reflections	68407	776	4576
<I/σ(I)>	12.8	48.3	1
Completeness [%]	100.0	99.6	100
Redundancy	8.8	7.4	9
CC(1/2)	0.999	0.999	0.438

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	293	0.1 M Tris, 20% PEG6000, 0.3 M sodium chloride