7MAT

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor dFFR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2020-08-10
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	47.973, 105.769, 54.389
Unit cell angles	90.00, 104.00, 90.00

Refinement procedure

Resolution	23.640 - 2.740
R-factor	0.1988
Rwork	0.196
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.640	2.840
High resolution limit [Å]	2.740	2.740
Rmerge	0.061	0.425
Rpim	0.037	0.264
Number of reflections	13621	1321
<I/σ(I)>	16.9
Completeness [%]	98.2	95.1
Redundancy	3.7	3.5
CC(1/2)	0.998	0.870

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.8M AmSO4 + 0.1M MES pH 6.5 + 3% Dioxane