7T9Y

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 8/9

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-17
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	67.229, 98.870, 101.620
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.930 - 2.180
R-factor	0.1822
Rwork	0.179
R-free	0.23630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
RMSD bond length	0.003
RMSD bond angle	0.577
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro (1.19.2_4158)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.930	2.258
High resolution limit [Å]	2.180	2.180
Rmerge	0.087	0.439
Rmeas	0.095	0.490
Rpim	0.037	0.211
Number of reflections	35387	3381
<I/σ(I)>	14.33	3.75
Completeness [%]	98.2
Redundancy	6.2
CC(1/2)	0.998	0.897

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5