8Y44

Crystal structure of SARS-CoV-2 3CL protease (3CLpro) in complex with compound 44

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL10U2
Synchrotron site	SSRF
Beamline	BL10U2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-17
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 21
Unit cell lengths	67.970, 89.440, 103.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.770 - 1.910
R-factor	0.2204
Rwork	0.218
R-free	0.26230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.749
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.17.1_3660: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.070	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.246	2.369
Rmeas	0.256	2.462
Rpim	0.070	0.665
Total number of observations	639512	47947
Number of reflections	49334	3586
<I/σ(I)>	10.4	1.8
Completeness [%]	99.8
Redundancy	13	13.4
CC(1/2)	0.998	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	100 mM MES, pH5.5-7.0, 5%-25% PEG6000, 3% DMSO