9VTL

Crystal Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor AD06cn

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]	100
Detector technology	PIXEL
Collection date	2025-06-18
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.54178
Spacegroup name	I 1 2 1
Unit cell lengths	51.620, 80.470, 89.147
Unit cell angles	90.00, 97.17, 90.00

Refinement procedure

Resolution	24.288 - 1.970
Rwork	0.216
R-free	0.26530
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.833
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.105))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.090	29.090	2.270
High resolution limit [Å]	1.970	9.070	2.200
Rmerge	0.153
Rmeas	0.189
Rpim	0.109
Number of reflections	25381	264	1598
<I/σ(I)>	4.9
Completeness [%]	99.0	94.2	99.1
Redundancy	2.9	2.4	2.9
CC(1/2)	0.964	0.992	0.369

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.1 M Bis-Tris pH6.5, 30% PEG 3350