8DD6

SARS-CoV-2 Main Protease (Mpro) H163A Mutant in Complex with GC376

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE F1
Synchrotron site	CHESS
Beamline	F1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-11-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.1271
Spacegroup name	I 1 2 1
Unit cell lengths	44.921, 52.836, 111.737
Unit cell angles	90.00, 100.30, 90.00

Refinement procedure

Resolution	54.970 - 2.300
R-factor	0.1997
Rwork	0.197
R-free	0.25040
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7alh
RMSD bond length	0.002
RMSD bond angle	0.487
Data reduction software	DIALS (2.2)
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.990	2.340
High resolution limit [Å]	2.300	2.300
Rmerge	0.175	0.895
Rmeas	0.191	0.971
Rpim	0.075	0.374
Number of reflections	11561	558
<I/σ(I)>	5.8
Completeness [%]	100.0	100
Redundancy	6.4	6.72
CC(1/2)	0.991	0.814

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.1M Bis-Tris, pH 6.5, 25% (w/v) PEG 3350, and 3% (v/v) DMSO