7T70

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 4/5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2021-05-07
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	67.417, 99.728, 101.788
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.820 - 2.350
R-factor	0.174
Rwork	0.172
R-free	0.21990
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
RMSD bond length	0.002
RMSD bond angle	0.494
Data reduction software	HKL-2000
Data scaling software	HKL-2000 (1.19.2_4158)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.820	2.440
High resolution limit [Å]	2.350	2.350
Rmerge	0.128	0.586
Rmeas	0.139	0.638
Rpim	0.052	0.248
Number of reflections	28782	2756
<I/σ(I)>	12.96	3.17
Completeness [%]	98.7	96.23
Redundancy	7	6.3
CC(1/2)	0.997	0.882

Crystallization Conditions

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