9O6P

Crystal Structure of SARS-CoV-2 Mpro S113C in complex 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	2024-09-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	54.393, 98.568, 58.607
Unit cell angles	90.00, 106.72, 90.00

Refinement procedure

Resolution	33.660 - 2.280
R-factor	0.2097
Rwork	0.208
R-free	0.26760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.431
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.660	2.360
High resolution limit [Å]	2.280	2.280
Rmerge	0.027	0.185
Number of reflections	26854	2657
<I/σ(I)>	14.6
Completeness [%]	99.0
Redundancy	2
CC(1/2)	0.999	0.944

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	18-22% (w/v) PEG 3350, 0.15-0.22 M NaCl, and 0.1 M Bis-Tris methane pH 5.5