12YF

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

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	2025-07-17
Detector	DECTRIS EIGER R 4M
Wavelength(s)	1.5406
Spacegroup name	I 1 2 1
Unit cell lengths	52.321, 82.036, 91.567
Unit cell angles	90.00, 95.18, 90.00

Refinement procedure

Resolution	12.840 - 2.000
R-factor	0.1792
Rwork	0.178
R-free	0.20580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.002
RMSD bond angle	0.450
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]	30.520	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.087	0.474
Rpim	0.048	0.249
Number of reflections	26106	2612
<I/σ(I)>	15.02	2.14
Completeness [%]	99.9	99.9
Redundancy	4.4	4.4
CC(1/2)	0.977	0.802

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