7T8M

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 5/6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-08-31
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	67.558, 99.665, 103.393
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.140 - 1.600
R-factor	0.1613
Rwork	0.161
R-free	0.19710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
RMSD bond length	0.017
RMSD bond angle	1.473
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.140	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.050	0.451
Rmeas	0.055	0.543
Rpim	0.022	0.297
Number of reflections	85584	7267
<I/σ(I)>	22.08	2.51
Completeness [%]	92.4	79.46
Redundancy	5.5	3.1
CC(1/2)	0.999	0.813

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