9ASV

Crystal structure of SARS-CoV-2 3CL protease in complex with a benzyl 2-pyrrolidone inhibitor

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	2022-10-27
Detector	Bruker PHOTON III
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	55.332, 98.453, 58.922
Unit cell angles	90.00, 108.05, 90.00

Refinement procedure

Resolution	33.520 - 1.800
R-factor	0.1783
Rwork	0.176
R-free	0.22300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.024
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]	46.410	1.840
High resolution limit [Å]	1.800	1.800
Rmerge	0.080	1.116
Rmeas	0.083	1.186
Rpim	0.021	0.396
Total number of observations	791182	28937
Number of reflections	55615	3297
<I/σ(I)>	24.1	1.8
Completeness [%]	100.0
Redundancy	14.2	8.8
CC(1/2)	0.999	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	291	20% w/v PEG3350, 100 mM Bis-Tris propane, pH 7.5, 200 mM sodium fluoride