9FQ9

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21110 (compound 29b 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 P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-03-04
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	C 1 2 1
Unit cell lengths	97.501, 81.584, 51.589
Unit cell angles	90.00, 114.82, 90.00

Refinement procedure

Resolution	46.820 - 1.250
R-factor	0.1829
Rwork	0.181
R-free	0.21350
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.010
RMSD bond angle	0.916
Data reduction software	XDS
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.820	1.430
High resolution limit [Å]	1.250	1.250
Rmeas	0.051	0.844
Number of reflections	51602	2469
<I/σ(I)>	15.6	1.8
Completeness [%]	49.1
Redundancy	6.3
CC(1/2)	0.999	0.696

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	295	1.0 M imidazole/MES (pH 6.5), 0.3 M NaF, 0.3 M NaBr, 0.3 M NaI; 30% (v/v), 12% (v/v) PEG500 MME, 6% (w/v) PEG20000