9NNV

X-ray structure of CCoV-HuPn-2018 main protease bound to non-covalent inhibitor X77 at 2.15A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2022-04-21
Detector	MAR CCD 300 mm
Wavelength(s)	0.97857
Spacegroup name	P 1 21 1
Unit cell lengths	47.811, 55.575, 110.716
Unit cell angles	90.00, 100.44, 90.00

Refinement procedure

Resolution	27.790 - 2.150
R-factor	0.1716
Rwork	0.169
R-free	0.21940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.939
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.790	2.220
High resolution limit [Å]	2.150	2.150
Rmerge	0.079	0.698
Rmeas	0.103	0.915
Rpim	0.064	0.582
Number of reflections	60511	5172
<I/σ(I)>	8.44	1.37
Completeness [%]	99.1	92.88
Redundancy	2.5	2.4
CC(1/2)	0.995	0.559

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	32% (w/v) PEG4K, 0.07M LiCl, 0.1M Tris (pH 8.5), 2.5% DMSO, 3mg/mL CCoV-HuPn-2018 3CLpro in 25 mM HEPES, 2.5 mM DTT. Cryoprotected with 30% MPD