9N5R

X-ray structure of CCoV-HuPn-2018 main protease covalently bound to inhibitor GRL-170-21 at 1.89A

This is a non-PDB format compatible entry.

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	2022-04-23
Detector	MAR CCD 300 mm
Wavelength(s)	0.978
Spacegroup name	P 1 21 1
Unit cell lengths	47.546, 54.015, 109.863
Unit cell angles	90.00, 100.41, 90.00

Refinement procedure

Resolution	27.150 - 1.890
R-factor	0.161
Rwork	0.159
R-free	0.19480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.950
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.150	1.930
High resolution limit [Å]	1.886	1.890
Rmerge	0.068	0.588
Rmeas	0.087	0.754
Rpim	0.054	0.468
Number of reflections	85537	5750
<I/σ(I)>	8.74	1.41
Completeness [%]	94.0	78.95
Redundancy	2.5	2.3
CC(1/2)	0.996	0.663

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 (pH8.5),2.5% DMSO, 3mg/mL CCoV-HuPn-2018 3CLpro in 25mM HEPES, 2.5mM DTT. Cryoprotected with 30% MPD