9X7G

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

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	2023-05-19
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 61
Unit cell lengths	122.100, 122.100, 291.550
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.870 - 2.570
R-factor	0.2113
Rwork	0.209
R-free	0.25770
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.608
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]	52.870	2.640
High resolution limit [Å]	2.570	2.570
Rmerge	0.202	2.686
Rmeas	0.213	2.823
Rpim	0.066	0.867
Total number of observations	805906	60366
Number of reflections	77991	5755
<I/σ(I)>	11.6	1.3
Completeness [%]	100.0
Redundancy	10.3	10.5
CC(1/2)	0.997	0.546

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