7TB2

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 12/13

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-14
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54178
Spacegroup name	C 1 2 1
Unit cell lengths	99.007, 79.432, 51.942
Unit cell angles	90.00, 114.66, 90.00

Refinement procedure

Resolution	24.370 - 1.800
R-factor	0.1891
Rwork	0.188
R-free	0.21790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
RMSD bond length	0.011
RMSD bond angle	1.105
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]	24.370	1.864
High resolution limit [Å]	1.800	1.800
Rmerge	0.023	0.179
Rmeas	0.033	0.254
Rpim	0.023	0.179
Number of reflections	33884	3375
<I/σ(I)>	19.45	3.36
Completeness [%]	98.9	99.14
Redundancy	2	2
CC(1/2)	0.999	0.942

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