9PFI

Crystal structure of SARS-CoV-2 Mpro Mutant P132H

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08B1-1
Synchrotron site	CLSI
Beamline	08B1-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-03-10
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	1.033200
Spacegroup name	P 21 21 21
Unit cell lengths	67.695, 98.896, 103.173
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.390 - 1.810
R-factor	0.19
Rwork	0.187
R-free	0.23680
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.118
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	71.400	1.880
High resolution limit [Å]	1.810	1.810
Rmerge	0.046	1.253
Number of reflections	36654	122
<I/σ(I)>	10.1
Completeness [%]	91.2	55.5
Redundancy	7.1
CC(1/2)	0.998	0.569

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	0.1 M Tris, pH 8, 15% PEG8000, 10% ethylene glycol