31GI

Crystal structure of SARS-CoV-2 main protease (MPro) inactive mutant C145A in complex with nsp4/5-derived peptide (Dabcyl-KTSAVLQSGFRKME-Edans)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-09-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 21 21 21
Unit cell lengths	67.908, 101.888, 103.640
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.200 - 1.470
R-factor	0.1612
Rwork	0.159
R-free	0.19680
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.009
RMSD bond angle	1.022
Data reduction software	XDS (Jan 19, 2025 (BUILT 20250430))
Data scaling software	Aimless (0.8.2)
Phasing software	PHENIX ((1.21.2_5419: ???))
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	72.660	1.650
High resolution limit [Å]	1.470	1.470
Rmerge	0.106	1.879
Rmeas	0.110	1.954
Rpim	0.030	0.534
Number of reflections	83001	4150
<I/σ(I)>	12.7	1.6
Completeness [%]	95.7
Redundancy	13.8
CC(1/2)	0.999	0.573

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	293	0.1 M MIB pH 7.7, 23.5% PEG 1500, 5% DMSO, 1 mM DTT, 0.25 mM EDTA