9AT0

Crystal structure of SARS-CoV-2 3CL protease in complex with a methylcyclohexyl 2-pyrrolidone inhibitor (S-enantiomer)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SEALED TUBE
Source details	BRUKER D8 QUEST
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-10-17
Detector	Bruker PHOTON III
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	55.042, 98.604, 58.349
Unit cell angles	90.00, 107.62, 90.00

Refinement procedure

Resolution	46.310 - 1.850
R-factor	0.1852
Rwork	0.183
R-free	0.22910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.076
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.310	1.890
High resolution limit [Å]	1.850	1.850
Rmerge	0.105	1.645
Rmeas	0.109	1.739
Rpim	0.027	0.561
Total number of observations	780788	29804
Number of reflections	50633	3133
<I/σ(I)>	19	1.5
Completeness [%]	100.0
Redundancy	15.4	9.5
CC(1/2)	0.999	0.764

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	25% w/v PEG1500, 100 mM MMT, pH 7.0