8E7C

Crystal Structure of Porcine Deltacoronavirus (HKU-15) Mpro with Pfizer Intravenous Inhibitor PF-00835231

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-22
Detector	RIGAKU HyPix-6000HE
Wavelength(s)	1.54178
Spacegroup name	P 61
Unit cell lengths	64.144, 64.144, 261.807
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	23.430 - 2.450
R-factor	0.2009
Rwork	0.193
R-free	0.23490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7wku
RMSD bond length	0.002
RMSD bond angle	0.489
Data reduction software	CrysalisPro
Data scaling software	CrysalisPro
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.430	2.538
High resolution limit [Å]	2.450	2.450
Rmerge	0.161	0.673
Rmeas	0.201	0.841
Rpim	0.118	0.498
Number of reflections	20849	1863
<I/σ(I)>	5.37	1.26
Completeness [%]	93.5	83.92
Redundancy	2.4	2.2
CC(1/2)	0.973	0.452

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