9M2V

Crystal Structure of the SARS-CoV-2 (COVID-19) main protease with inhibitor MC12

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	2024-12-07
Detector	DECTRIS PILATUS3 R 200K-A
Wavelength(s)	1.54
Spacegroup name	I 1 2 1
Unit cell lengths	51.500, 81.330, 88.864
Unit cell angles	90.00, 97.31, 90.00

Refinement procedure

Resolution	24.184 - 1.967
Rwork	0.210
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.015
RMSD bond angle	2.607
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]	29.190	29.190	2.020
High resolution limit [Å]	1.967	9.010	1.970
Rmerge	0.110	0.032	0.549
Rmeas	0.150	0.045	0.738
Rpim	0.100	0.031	0.490
Number of reflections	25783	269	1784
<I/σ(I)>	5.4
Completeness [%]	99.7
Redundancy	3.1	2.6	2.9
CC(1/2)	0.991	0.995	0.768

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