9PAK

Crystal structure of MERS-CoV 3CLpro with ALG-097655 (Inhibitor 2)

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.970
Spacegroup name	P 1 21 1
Unit cell lengths	63.656, 113.793, 92.013
Unit cell angles	90.00, 90.93, 90.00

Refinement procedure

Resolution	32.580 - 1.860
R-factor	0.1996
Rwork	0.198
R-free	0.23910
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.895
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHENIX
Refinement software	PHENIX (1.21.2_5419)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	32.580	1.960
High resolution limit [Å]	1.860	1.860
Rmerge	0.211	1.730
Rmeas	0.228	1.867
Rpim	0.085	0.698
Total number of observations	781636	112968
Number of reflections	110119	16004
<I/σ(I)>	5.1	1.1
Completeness [%]	100.0
Redundancy	7.1	7.1
CC(1/2)	0.994	0.411

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.2M NaCl, Sodium/Potassium Phosphate 6.2, and 18% PEG1000