7TA7

Co-crystal structure of SARS-CoV-2 Mpro C145A with substrate peptide 10/11

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-12
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	46.661, 96.401, 67.404
Unit cell angles	90.00, 103.16, 90.00

Refinement procedure

Resolution	23.400 - 2.280
R-factor	0.2072
Rwork	0.205
R-free	0.25450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
RMSD bond length	0.002
RMSD bond angle	0.397
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]	23.400	2.360
High resolution limit [Å]	2.280	2.280
Rmerge	0.091	0.370
Rmeas	0.107	0.443
Rpim	0.056	0.240
Number of reflections	26383	2538
<I/σ(I)>	9.62	3.04
Completeness [%]	99.4	96.14
Redundancy	3.6	3.2
CC(1/2)	0.995	0.850

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