8R26

SARS-CoV-2 Mpro (Omicron,P132H) in complex with alpha-ketoamide 13b-K at pH 8.5

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	2022-03-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0332
Spacegroup name	P 1
Unit cell lengths	45.488, 71.464, 85.795
Unit cell angles	85.61, 80.43, 78.65

Refinement procedure

Resolution	40.900 - 2.300
R-factor	0.1947
Rwork	0.192
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.103
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.900	2.380
High resolution limit [Å]	2.300	2.300
Number of reflections	41704	4250
<I/σ(I)>	6.96	1.94
Completeness [%]	89.8	91.2
Redundancy	2.2
CC(1/2)	0.993	0.774

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	296	0.1 BisTris 25% PEG3350