9M2U

Crystal Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor AD06

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	2024-11-26
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	46.150, 52.890, 110.620
Unit cell angles	90.00, 101.80, 90.00

Refinement procedure

Resolution	23.773 - 1.967
Rwork	0.228
R-free	0.31570
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.016
RMSD bond angle	2.774
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]	27.160	27.160	2.020
High resolution limit [Å]	1.967	9.010	1.970
Rmerge	0.130	0.074	0.822
Rmeas	0.176	0.105	1.081
Rpim	0.118	0.074	0.695
Number of reflections	18445	206	1230
<I/σ(I)>	4.3
Completeness [%]	98.7
Redundancy	3.1	2.6	3
CC(1/2)	0.987	0.989	0.709

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		289.15	0.1M Bis-Tris pH6.5, 18% (v/v) PEG 3350