8CZ4

Crystal structure of SARS-CoV-2 Mpro with compound C3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-27
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	62.810, 67.817, 94.614
Unit cell angles	74.59, 79.39, 66.39

Refinement procedure

Resolution	46.710 - 2.100
R-factor	0.2174
Rwork	0.216
R-free	0.24380
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7joy
RMSD bond length	0.010
RMSD bond angle	1.703
Data reduction software	CrysalisPro
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.710	46.670	2.140
High resolution limit [Å]	2.100	10.500	2.100
Rmerge	0.100	0.048	1.410
Rmeas	0.125	0.058	1.764
Rpim	0.074	0.033	1.044
Total number of observations		1689	11973
Number of reflections	77001	630	4517
<I/σ(I)>	3.2	8.5	0.6
Completeness [%]	96.1	98.3	96.3
Redundancy	2.7	2.7	2.7
CC(1/2)	0.995	0.992	0.562

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M Tris pH 8, 15 % PEG 8000, 10 % ethylene glycol