9IR8

CCoV-HuPn-2018 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 21 21 2
Unit cell lengths	112.102, 127.579, 111.908
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	111.910 - 2.120
R-factor	0.244
Rwork	0.242
R-free	0.27300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.546
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]	111.910	2.230
High resolution limit [Å]	2.120	2.120
Rmerge	0.069	0.767
Rmeas	0.072	0.815
Rpim	0.022	0.269
Total number of observations	974873	119530
Number of reflections	90182	13213
<I/σ(I)>	20.2	2.6
Completeness [%]	98.5
Redundancy	10.8	9
CC(1/2)	0.999	0.937

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	12% PEG3350, 100 mM sodium malonate, pH 5.0