8R24

SARS-CoV-2 Mpro (Omicron, P132H+T169S) free enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-11-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	C 1 2 1
Unit cell lengths	113.746, 53.384, 44.804
Unit cell angles	90.00, 102.38, 90.00

Refinement procedure

Resolution	33.980 - 1.800
R-factor	0.21224
Rwork	0.209
R-free	0.26422
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.575
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5.8.0405)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.980	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	24113	2382
<I/σ(I)>	19.85	1.39
Completeness [%]	98.6	98.72
Redundancy	4	4.1
CC(1/2)	1.000	0.592

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	PEG 3350 25%