9OT4

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor E9

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-10-04
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	67.820, 99.305, 103.252
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	56.749 - 2.100
Rwork	0.191
R-free	0.22640
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.897
Data reduction software	DIALS (3.16.1)
Data scaling software	pointless (1.13.4)
Phasing software	PHASER (2.8.3)
Refinement software	REFMAC (5.8.0430 (refmacat 0.4.100))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.750	1.680
High resolution limit [Å]	1.650	1.650
Rmerge	0.177
Rmeas	0.184
Rpim	0.050
Number of reflections	84761	4046
<I/σ(I)>	8.4
Completeness [%]	100.0
Redundancy	13.5
CC(1/2)	0.997	0.340

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	11% PEG 4000, 0.1 M MES, 5% DMSO