8RJY

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalent inhibitor GUE-3899 (compound 58 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 PILATUS3 6M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	112.705, 54.097, 46.463
Unit cell angles	90.00, 100.69, 90.00

Refinement procedure

Resolution	48.610 - 1.970
R-factor	0.2255
Rwork	0.222
R-free	0.28750
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.003
RMSD bond angle	0.671
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]	48.610	2.240
High resolution limit [Å]	1.960	1.960
Rmerge	0.149	1.121
Rpim	0.064	0.562
Number of reflections	11295	565
<I/σ(I)>	7.4	1.3
Completeness [%]	56.9
Redundancy	6.3
CC(1/2)	0.994	0.409

Crystallization Conditions

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