7BB2

Crystal structure of the main protease (3CLpro/Mpro) of SARS-CoV-2 at 1.6A resolution (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	2020-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9716
Spacegroup name	P 21 21 21
Unit cell lengths	67.517, 100.028, 103.753
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	55.960 - 1.600
R-factor	0.1654
Rwork	0.164
R-free	0.18860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7alh
RMSD bond length	0.007
RMSD bond angle	0.973
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.18.2_3874)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	103.750	1.630
High resolution limit [Å]	1.600	1.600
Rmerge	0.096
Number of reflections	93301	4539
<I/σ(I)>	15.2
Completeness [%]	100.0
Redundancy	12.7
CC(1/2)	0.999	0.615

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	0.1M D-Glucose, 0.1M D-Mannose, 0.1M D-Galactose, 0.1M L-Fucose, 0.1M D-Xylose, 0.1M N-Acetyl-D-Glucosamine, 0.1 M Imidazole/MES monohydrate (acid) pH 6.5, 20% v/v Ethylene glycol, 10 % w/v PEG 8000