7PHZ

Crystal structure of X77 bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 in spacegroup P2(1)2(1)2(1).

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	2021-03-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0000
Spacegroup name	P 21 21 21
Unit cell lengths	67.686, 100.578, 104.395
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.330 - 1.660
R-factor	0.1622
Rwork	0.161
R-free	0.18150
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bb2
RMSD bond length	0.009
RMSD bond angle	1.101
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]	104.390	1.690
High resolution limit [Å]	1.660	1.660
Rmerge	0.083
Number of reflections	84823	4313
<I/σ(I)>	15.8
Completeness [%]	100.0	100
Redundancy	9.1
CC(1/2)	0.999	0.690

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	0.1 M Tris/BICINE pH 8.5; 0.12M D-Glucose; 0.12M D-Mannose; 0.12M D-Galactose; 0.12M L-Fucose; 0.12M D-Xylose; 0.12M N-Acetyl-D-Glucosamine; 20% v/v Ethylene glycol; 10 % w/v PEG 8000