9X7E

Crystal of CCoV-HuPn-2018 3CL protease (3CLpro) in complex with nirmatrelvir

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	2023-04-23
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.97918
Spacegroup name	C 1 2 1
Unit cell lengths	159.988, 126.453, 159.802
Unit cell angles	90.00, 90.82, 90.00

Refinement procedure

Resolution	38.670 - 2.370
R-factor	0.2648
Rwork	0.263
R-free	0.30030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.003
RMSD bond angle	0.623
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]	159.790	2.490
High resolution limit [Å]	2.370	2.370
Rmerge	0.113	0.662
Rmeas	0.130	0.749
Rpim	0.064	0.346
Total number of observations	492647	80656
Number of reflections	123016	18819
<I/σ(I)>	7	2.3
Completeness [%]	95.0
Redundancy	4	4.3
CC(1/2)	0.993	0.897

Crystallization Conditions

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