9X7H

Crystal structure of PDCoV 3CL protease (3CLpro) in complex with compound 6

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	2023-07-22
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 61
Unit cell lengths	122.926, 122.926, 291.591
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.230 - 2.560
R-factor	0.2007
Rwork	0.198
R-free	0.24390
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.602
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]	106.460	2.700
High resolution limit [Å]	2.560	2.560
Rmerge	0.129	1.538
Rmeas	0.136	1.624
Rpim	0.044	0.518
Total number of observations	757448	112813
Number of reflections	79964	11606
<I/σ(I)>	15.8	2.7
Completeness [%]	99.9
Redundancy	9.5	9.7
CC(1/2)	0.998	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	0.5-2% PEG6000, 100 mM sodium citrate, pH 4.6-5.25