7NBY

Crystal structure of SU3327 (halicin) covalently bound to the main protease (3CLpro/Mpro) of SARS-CoV-2.

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	2021-01-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.00000
Spacegroup name	P 21 21 21
Unit cell lengths	68.234, 100.015, 103.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.030 - 1.930
R-factor	0.1756
Rwork	0.174
R-free	0.19820
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7bb2
RMSD bond length	0.004
RMSD bond angle	0.697
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	103.700	1.980
High resolution limit [Å]	1.930	1.930
Rmerge	0.107	1.295
Number of reflections	53997	3592
<I/σ(I)>	11
Completeness [%]	99.8
Redundancy	6.3
CC(1/2)	0.998	0.609

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	0.09M NPS (Sodium nitrate, Sodium phosphate dibasic, Ammonium sulfate), 0.1M Hepes/Mops pH 7.5, 20% v/v PEG 500 MME, 10 % w/v PEG 20000