9PAA

Crystal structure of HCoV-229E 3CLpro with ALG-0987608 (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-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-09-24
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92019
Spacegroup name	P 1 21 1
Unit cell lengths	53.287, 76.374, 77.013
Unit cell angles	90.00, 91.60, 90.00

Refinement procedure

Resolution	34.370 - 1.410
R-factor	0.1942
Rwork	0.193
R-free	0.21690
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.967
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]	34.370	1.490
High resolution limit [Å]	1.410	1.410
Rmerge	0.127	1.260
Rmeas	0.138	1.385
Rpim	0.052	0.569
Total number of observations	811356	98431
Number of reflections	118296	17026
<I/σ(I)>	7.9	1.3
Completeness [%]	99.8
Redundancy	6.9	5.8
CC(1/2)	0.998	0.447

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277.15	0.1 M Tris pH 8.0 and 20% PEG3350