8WZ0

SARS-CoV-2 3CLpro bound to covalent inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID09
Synchrotron site	ESRF
Beamline	ID09
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-06-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	P 1 21 1
Unit cell lengths	45.540, 52.940, 113.960
Unit cell angles	90.00, 100.72, 90.00

Refinement procedure

Resolution	47.910 - 2.450
R-factor	0.25377
Rwork	0.251
R-free	0.29942
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	1.266
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.910	2.550
High resolution limit [Å]	2.450	2.450
Rmerge	0.151	0.047
Number of reflections	19865	445
<I/σ(I)>	8.6
Completeness [%]	99.9
Redundancy	6.8
CC(1/2)	0.997	0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.2M sodium fluoride, 20% PEG 3350