8RJV

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3778 (compound 12 in publication)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-05
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	112.655, 53.900, 45.514
Unit cell angles	90.00, 101.70, 90.00

Refinement procedure

Resolution	48.430 - 1.910
R-factor	0.2267
Rwork	0.224
R-free	0.27500
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.637
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.430	2.100
High resolution limit [Å]	1.910	1.910
Rmerge	0.114	1.239
Rpim	0.048	0.603
Number of reflections	15728	787
<I/σ(I)>	8	1.1
Completeness [%]	89.2
Redundancy	6.6
CC(1/2)	0.993	0.471

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	0.1 M MES pH 6.0, 20% PEG 6000, 0.2 M ammonium chloride, 0.4 mM inhibitor