9AT3

Crystal structure of SARS-CoV-2 3CL protease in complex with an ethylcyclohexyl 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	2022-09-20
Detector	Bruker PHOTON III
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	55.172, 98.499, 58.885
Unit cell angles	90.00, 107.80, 90.00

Refinement procedure

Resolution	31.760 - 1.700
R-factor	0.1759
Rwork	0.174
R-free	0.21190
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.012
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]	46.360	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.078	1.348
Rmeas	0.081	1.443
Rpim	0.022	0.511
Total number of observations	863479	26910
Number of reflections	65848	3519
<I/σ(I)>	24	1.4
Completeness [%]	100.0
Redundancy	13.1	7.6
CC(1/2)	0.999	0.665

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	30% w/v PEG550 MME, 100 mM Bis-Tris, pH 6.5, 50 mM calcium chloride