9OPM

Crystal Structure of SARS-CoV-2 Mpro S147A 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	55.015, 98.632, 58.642
Unit cell angles	90.00, 107.64, 90.00

Refinement procedure

Resolution	33.550 - 2.130
R-factor	0.1683
Rwork	0.166
R-free	0.21980
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.873
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]	33.550	2.210
High resolution limit [Å]	2.130	2.130
Rmerge	0.049	0.230
Number of reflections	33226	3289
<I/σ(I)>	8.9
Completeness [%]	99.5
Redundancy	2
CC(1/2)	0.996	0.894

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