9MEI

Crystal Structure of SARS-CoV-2 Mpro mutant L50F E166V with Pfizer Intravenous Inhibitor PF-00835231

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-09-06
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	55.279, 99.464, 58.983
Unit cell angles	90.00, 108.02, 90.00

Refinement procedure

Resolution	33.530 - 1.840
R-factor	0.1711
Rwork	0.170
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.922
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER (1.19.2_4158)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.530	1.906
High resolution limit [Å]	1.840	1.840
Rmerge	0.031	0.196
Number of reflections	51342	5075
<I/σ(I)>	13.6	3.6
Completeness [%]	97.7	96.57
Redundancy	2	2
CC(1/2)	0.998	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	10-20 % (w/v) PEG 3350, 0.20-0.30 M NaCl, and 0.1 M Bis-Tris methane pH 5.5