8D35

Crystal structure of SARS-CoV-2 main protease (Mpro) C145A mutant in complex with peptide from human tRNA methyltransferase TRMT1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-01
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920219
Spacegroup name	P 21 21 21
Unit cell lengths	67.787, 100.029, 103.252
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.340 - 1.900
R-factor	0.1901
Rwork	0.189
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7mgs
RMSD bond length	0.007
RMSD bond angle	0.841
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	XDS (Jan 10, 2022)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.340	1.968
High resolution limit [Å]	1.900	1.900
Number of reflections	55694	5409
<I/σ(I)>	9.7	1.47
Completeness [%]	99.1	98.34
Redundancy	13.8	14
CC(1/2)	0.997	0.656

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293.15	20-21.5% PEG3350, 100 mM sodium chloride, diffraction-quality crystals obtained from seeding