9PA9

Crystal structure of SARS-CoV-2 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-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)	0.902
Spacegroup name	C 1 2 1
Unit cell lengths	97.636, 80.619, 54.496
Unit cell angles	90.00, 116.81, 90.00

Refinement procedure

Resolution	31.040 - 1.830
R-factor	0.1811
Rwork	0.179
R-free	0.22110
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	1.063
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.040	1.930
High resolution limit [Å]	1.830	1.830
Rmerge	0.182	1.004
Rmeas	0.197	0.900
Rpim	0.074	0.405
Total number of observations	234202
Number of reflections	33330	4834
<I/σ(I)>	6.6
Completeness [%]	100.0
Redundancy	7	7.1
CC(1/2)	0.995	0.395

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 mM Sodium Phosphate monobasic and 0.1 M MES pH 6.0 and 20% PEG 4000