9GV2

Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor FP237 (compound 8p 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	2023-12-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	45.183, 54.817, 115.091
Unit cell angles	90.00, 100.49, 90.00

Refinement procedure

Resolution	113.170 - 2.560
R-factor	0.2255
Rwork	0.223
R-free	0.28090
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.004
RMSD bond angle	0.765
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHENIX
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	113.170	2.770
High resolution limit [Å]	2.560	2.560
Rmerge	0.247	1.215
Rpim	0.119	0.628
Number of reflections	13198	573
<I/σ(I)>	6.2	1.2
Completeness [%]	72.4
Redundancy	4.9
CC(1/2)	0.987	0.484

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	0.1M MMT (sodium malonate, imidazole, and boric acid in the molar ratios 2:3:3), pH 5.0, 25% w/v polyethylene glycol (PEG)1500