8P57

Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 75 micromolar X77.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9999
Spacegroup name	P 21 21 21
Unit cell lengths	67.660, 100.829, 104.647
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.500 - 1.600
R-factor	0.1683
Rwork	0.168
R-free	0.18330
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bb2
RMSD bond length	0.009
RMSD bond angle	1.124
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	104.650	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.124
Number of reflections	95019	4606
<I/σ(I)>	9.8
Completeness [%]	100.0
Redundancy	8.8
CC(1/2)	0.997	0.581

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M DL-Glutamic acid monohydrate, 0.1M DL-Alanine 0.1M Glycine 0.1M DL-Lysine monohydrochloride 0.1M DL-Serine, 0.1M Hepes/MOPS pH 7.5, 20% v/v Ethylene glycol 10 % w/v PEG 8000