8R0V

SARS-CoV-2 Mpro (Omicron, P132H) in complex with alpha-ketoamide 13b-K at pH 6.5

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)	1.033
Spacegroup name	P 1
Unit cell lengths	45.853, 71.803, 85.725
Unit cell angles	84.72, 80.37, 78.39

Refinement procedure

Resolution	44.390 - 2.480
R-factor	0.2119
Rwork	0.210
R-free	0.24710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.127
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	REFMAC (5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.390	2.570
High resolution limit [Å]	2.480	2.480
Number of reflections	72463	7364
<I/σ(I)>	9.21
Completeness [%]	90.0
Redundancy	2.2
CC(1/2)	0.997	0.760

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	296	0.1 BisTris 25% PEG3350