8SG6

SARS-CoV-2 Main Protease (Mpro) H163A Mutant Reduced with 20mM TCEP

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	2023-03-19
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9686
Spacegroup name	P 21 21 21
Unit cell lengths	68.873, 103.413, 103.694
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.370 - 2.490
R-factor	0.1951
Rwork	0.193
R-free	0.24000
Structure solution method	MOLECULAR REPLACEMENT
Data reduction software	DIALS (3.8)
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	102.750	2.510
High resolution limit [Å]	2.470	2.470
Rmerge	0.144
Number of reflections	26455	1313
<I/σ(I)>	8.6
Completeness [%]	100.0	100
Redundancy	13.23	13.53
CC(1/2)	0.998	0.616

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.1M Tris, pH 8.5 and 26% (v/v) PEG Smear Broad (BCS B11); soaked with an additional 20mM TCEP for two hours