12TA

Room Temperature X-Ray Structure of SARS-CoV-2 Main Protease in Complex with noncovalent inhibitor KK-3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	293
Detector technology	PIXEL
Collection date	2025-10-06
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	52.411, 82.037, 91.404
Unit cell angles	90.00, 95.49, 90.00

Refinement procedure

Resolution	21.750 - 1.800
R-factor	0.1669
Rwork	0.165
R-free	0.20380
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.018
RMSD bond angle	1.469
Data reduction software	CrysalisPro
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.500	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.075	0.641
Rpim	0.041	0.355
Number of reflections	35601	3535
<I/σ(I)>	14.49	1.16
Completeness [%]	99.7	99
Redundancy	4.4	4.2
CC(1/2)	0.983	0.607

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		287	18-21% PEG3350, and either 0.1 M Bis-Tris pH 6.5,7.0, or 0.1 M HEPES pH 7.0, 7.5