7TBT

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 13/14

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-10-05
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	98.041, 77.967, 51.827
Unit cell angles	90.00, 114.39, 90.00

Refinement procedure

Resolution	23.190 - 2.450
R-factor	0.213
Rwork	0.210
R-free	0.26640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
RMSD bond length	0.002
RMSD bond angle	0.513
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]	23.190	2.540
High resolution limit [Å]	2.450	2.450
Rmerge	0.067	0.286
Rmeas	0.081	0.350
Rpim	0.045	0.198
Number of reflections	12692	1226
<I/σ(I)>	9.58
Completeness [%]	95.4
Redundancy	2.9
CC(1/2)	0.995	0.939

Crystallization Conditions

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