9PAC

Crystal structure of MERS-CoV 3CLpro with ALG-097608 (Inhibitor 1)

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	2024-10-10
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.970
Spacegroup name	P 21 21 21
Unit cell lengths	87.047, 94.865, 152.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.040 - 2.280
R-factor	0.1969
Rwork	0.194
R-free	0.26930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.008
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.21.1_5286)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.040	2.410
High resolution limit [Å]	2.280	2.280
Rmerge	0.200	1.700
Rmeas	0.400	0.900
Rpim	0.148	0.719
Number of reflections	55943	8341
<I/σ(I)>	6.1
Completeness [%]	96.5
Redundancy	13.1	12.5
CC(1/2)	0.979	0.422

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