9ART

Crystal structure of SARS-CoV-2 main protease A191T mutant in complex with an inhibitor 5h

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-11-02
Detector	DECTRIS EIGER X 4M
Wavelength(s)	0.979497
Spacegroup name	P 1
Unit cell lengths	45.111, 53.540, 63.860
Unit cell angles	114.79, 97.99, 89.99

Refinement procedure

Resolution	57.300 - 1.490
R-factor	0.19803
Rwork	0.196
R-free	0.23148
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.608
Data reduction software	xia2
Data scaling software	DIALS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.300	1.510
High resolution limit [Å]	1.490	1.490
Number of reflections	84234	2710
<I/σ(I)>	6.58
Completeness [%]	92.7
Redundancy	6.58
CC(1/2)	0.985	0.453

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M HEPES pH 7.5, 12 % w/v Polyethylene glycol 3,350