9OJT

Co-Structure of Main Protease of SARS-CoV-2 with Compound 10

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2025-04-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	45.233, 53.837, 114.216
Unit cell angles	90.00, 100.90, 90.00

Refinement procedure

Resolution	44.420 - 1.710
R-factor	0.2069
Rwork	0.205
R-free	0.24840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.869
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]	112.160	1.800
High resolution limit [Å]	1.710	1.710
Number of reflections	58648	8545
<I/σ(I)>	10.4
Completeness [%]	100.0
Redundancy	6.7
CC(1/2)	0.999	0.432

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	291	25 %w/v PEG 1500 0.1 M MIB pH 7