9EOR

SARS-CoV2 major protease in complex with a covalent inhibitor SLL12.

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)	0.976254
Spacegroup name	P 1
Unit cell lengths	69.827, 85.558, 93.668
Unit cell angles	78.96, 87.18, 83.17

Refinement procedure

Resolution	43.910 - 2.250
R-factor	0.24322
Rwork	0.241
R-free	0.28912
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.257
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]	43.910	2.440
High resolution limit [Å]	2.250	2.250
Rmerge	0.157	0.683
Rmeas	0.186	0.812
Rpim	0.098	0.433
Number of reflections	58705	2937
<I/σ(I)>	6.7	1.8
Completeness [%]	58.8	13.9
Redundancy	3.5	3.4
CC(1/2)	0.989	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% w/v PEG3350 0.2M potassium-thiocyanate 0.1M bis-tris propane pH 8.5