9M29

Crystal Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor AD05

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	2024-10-22
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	51.520, 80.140, 88.966
Unit cell angles	90.00, 97.47, 90.00

Refinement procedure

Resolution	23.683 - 1.967
Rwork	0.176
R-free	0.21570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.541
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0425)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.260	29.260	2.020
High resolution limit [Å]	1.967	9.010	1.970
Rmerge	0.046	0.022	0.144
Rmeas	0.063	0.031	0.196
Rpim	0.042	0.021	0.131
Number of reflections	25354	267	1753
<I/σ(I)>	13.6
Completeness [%]	99.4
Redundancy	3.1	2.7	2.8
CC(1/2)	0.998	0.998	0.958

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.1M Bis-Tris pH 6.5, 18% (v/v) PEG 3350