9PAJ

Crystal structure of HCoV-229E 3CLpro with ALG-0987655 (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-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-10-08
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.902
Spacegroup name	P 1 21 1
Unit cell lengths	53.311, 76.453, 76.840
Unit cell angles	90.00, 91.44, 90.00

Refinement procedure

Resolution	34.220 - 1.320
R-factor	0.1558
Rwork	0.154
R-free	0.19060
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	0.812
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]	34.220	1.390
High resolution limit [Å]	1.200	1.320
Rmerge	0.133	1.716
Rmeas	0.144	0.900
Rpim	0.054	0.694
Number of reflections	143908	20926
<I/σ(I)>	8.4
Completeness [%]	100.0
Redundancy	7	7.1
CC(1/2)	0.998	0.383

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M Tris pH 8.0 and 20% PEG3350