8P87

Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 obtained in presence of 5 mM X77, from an "old" crystal.

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	67.848, 101.138, 104.258
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.570 - 1.700
R-factor	0.1712
Rwork	0.170
R-free	0.19140
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.931
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]	101.140	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.083
Number of reflections	79582	4157
<I/σ(I)>	14.8
Completeness [%]	100.0
Redundancy	9.1
CC(1/2)	0.999	0.660

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1 M Sodium formate, 0.1M Ammonium acetate, 0.1M Sodium citrate tribasic dihydrate, 0.1M Potassium sodium tartrate tetrahydrate, 0.1M Sodium oxamate, 0.1 M Hepes/MOPS pH 7.5, 20% v/v Ethylene glycol, 10 % w/v PEG 8000