7QGW

Sulfonated Calpeptin is a promising drug candidate against SARS-CoV-2 infections

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	2021-07-09
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1
Spacegroup name	P 43 21 2
Unit cell lengths	94.240, 94.240, 126.960
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.120 - 1.300
R-factor	0.1718
Rwork	0.172
R-free	0.19560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1fh0
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	MAIN (2021)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.350
High resolution limit [Å]	1.300	1.303
Number of reflections	139006	13653
<I/σ(I)>	32.94
Completeness [%]	99.9
Redundancy	23.7
CC(1/2)	1.000	0.837

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		278	77 % MPD, 23 % of 60 mM TRIS, pH 8