7MAU

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2020-07-30
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54178
Spacegroup name	P 1 21 1
Unit cell lengths	49.333, 106.593, 53.965
Unit cell angles	90.00, 104.07, 90.00

Refinement procedure

Resolution	23.180 - 1.950
R-factor	0.1732
Rwork	0.171
R-free	0.21450
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]	23.200	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.050	0.257
Rpim	0.030	0.168
Number of reflections	38475	3624
<I/σ(I)>	17.5	4.6
Completeness [%]	97.8	92.9
Redundancy	3.7	3.2
CC(1/2)	0.996	0.921

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.7M AmSO4 + 0.1M MES pH 6.5 + 3% Dioxane