8R1Q

SARS-CoV-2 Mpro (Omicron, P132H+T169S) in complex with alpha-ketoamide 13b-K

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	2022-10-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	45.541, 64.032, 103.692
Unit cell angles	90.00, 90.96, 90.00

Refinement procedure

Resolution	41.440 - 1.700
R-factor	0.1958
Rwork	0.194
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.040
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.440	1.760
High resolution limit [Å]	1.700	1.700
Number of reflections	64655	6414
<I/σ(I)>	10.92	1.28
Completeness [%]	98.4	98.27
Redundancy	3.5	3.6
CC(1/2)	0.998	0.635

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	PEG3350 25%