9OPN

Crystal Structure of SARS-CoV-2 Mpro S147N in complex with Pfizer Intravenous Inhibitor PF-00835231

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	2024-04-25
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	55.051, 98.483, 58.488
Unit cell angles	90.00, 107.39, 90.00

Refinement procedure

Resolution	33.570 - 1.770
R-factor	0.1769
Rwork	0.176
R-free	0.21340
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.937
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]	33.570	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.028	0.225
Number of reflections	56403	5556
<I/σ(I)>	14.2
Completeness [%]	97.5
Redundancy	2
CC(1/2)	0.999	0.909

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