9EL4

Crystal Structure of SARS-CoV-2 Mpro mutant E166A 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	2023-11-09
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	55.321, 99.001, 58.833
Unit cell angles	90.00, 108.04, 90.00

Refinement procedure

Resolution	31.650 - 1.880
R-factor	0.169
Rwork	0.168
R-free	0.20340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	1.329
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER (1.19.2_4158)
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.650	1.947
High resolution limit [Å]	1.880	1.880
Rmerge	0.026	0.110
Number of reflections	76307	4653
<I/σ(I)>	17.53	5.96
Completeness [%]	97.6	96.53
Redundancy	2	2
CC(1/2)	0.999	0.974

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