9OT5

SARS-CoV-2 Main Protease (Mpro) in Complex with Covalent Inhibitor E2

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	2023-11-29
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	0.9537
Spacegroup name	P 21 21 21
Unit cell lengths	67.750, 98.030, 102.670
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.743 - 2.500
Rwork	0.195
R-free	0.24550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	2.049
Data reduction software	xia2
Data scaling software	pointless (1.12.15)
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]	39.750	2.330
High resolution limit [Å]	2.290	2.290
Rmerge		0.033
Rmeas		0.035
Rpim		0.960
Number of reflections	31517	1567
<I/σ(I)>	4.89
Completeness [%]	100.0	100
Redundancy	13.5	12.9
CC(1/2)	0.989	0.356

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	11% PEG4000, 0.1 M MES, 5% DMSO