9EO6

SARS-CoV2 major protease in complex with a covalent inhibitor SLL11.

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX IV BEAMLINE BioMAX
Synchrotron site	MAX IV
Beamline	BioMAX
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-09-18
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1
Unit cell lengths	69.815, 85.743, 93.912
Unit cell angles	79.25, 87.44, 83.86

Refinement procedure

Resolution	46.160 - 2.110
R-factor	0.21063
Rwork	0.208
R-free	0.25710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.278
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	REFMAC (5.8.0419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.160	2.310
High resolution limit [Å]	2.110	2.110
Rmerge	0.129	0.797
Rmeas	0.152	0.947
Rpim	0.080	0.504
Number of reflections	76783	3839
<I/σ(I)>	7.3	1.6
Completeness [%]	63.1	13.3
Redundancy	3.6
CC(1/2)	0.991	0.525

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	18% w/v PEG3350 0.2M KSCN 0.1M Bis-Tris Propanol pH 8.5