7MAV

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-11-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979356
Spacegroup name	P 1 21 1
Unit cell lengths	49.980, 106.460, 53.570
Unit cell angles	90.00, 104.60, 90.00

Refinement procedure

Resolution	48.370 - 1.910
R-factor	0.203
Rwork	0.201
R-free	0.24450
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7l0d
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.370	1.980
High resolution limit [Å]	1.910	1.910
Rmerge	0.110	0.603
Rpim	0.055	0.294
Number of reflections	40919	4045
<I/σ(I)>	8.3	2.4
Completeness [%]	97.2	96.1
Redundancy	4.9	5
CC(1/2)	0.993	0.867

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	1.6M AmSO4 + 0.1M MES pH 6.5 + 3% Dioxane