9UOP

Crystal structure of CCoV-HuPn-2018 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	2024-11-04
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	P 21 21 2
Unit cell lengths	112.260, 127.530, 111.199
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.200 - 1.610
R-factor	0.202
Rwork	0.201
R-free	0.23020
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.014
RMSD bond angle	1.263
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]	111.200	1.700
High resolution limit [Å]	1.610	1.610
Rmerge	0.153	4.036
Rmeas	0.160	4.205
Rpim	0.044	1.164
Total number of observations	2763943	385437
Number of reflections	206456	29886
<I/σ(I)>	11.1	0.8
Completeness [%]	100.0
Redundancy	13.4	12.9
CC(1/2)	0.999	0.458

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	20% (w/v) PEG3350, 200 mM Lithium citrate tribasic tetrahydrate, pH8.4