9UOS

Crystal structure of PDCoV 3CL protease (3CLpro) in complex with compound 8

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	2024-12-05
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.97918
Spacegroup name	P 61
Unit cell lengths	122.820, 122.820, 290.907
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	61.410 - 2.730
R-factor	0.2245
Rwork	0.223
R-free	0.25950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.614
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]	106.370	2.870
High resolution limit [Å]	2.730	2.730
Rmerge	0.410	4.912
Rmeas	0.433	5.177
Rpim	0.137	1.630
Total number of observations	652724	95396
Number of reflections	66061	9623
<I/σ(I)>	5.5	1
Completeness [%]	100.0
Redundancy	9.9	9.9
CC(1/2)	0.986	0.395

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