Dataset Open Access

Isothermal Titration Calorimetry of fragments and Nsp3 macrodomain of SARS-CoV-2

Roberto Efraín Díaz; James S. Fraser

This directory contains all files required to analyze the Isothermal Titration Calorimetry (ITC) data presented in the manuscript.

ITC was performed using a MicroCal iTC200 and data was previewed using Origin (https://www.originlab.com). Analysis was performed using RITC (https://rdrr.io/cran/Ritc/)

Files included in this directory:
Data_Summary.xlsx
- tracking sheet of all ITC experiments performed for manuscript.
- includes information on experimental conditions for individual experiments.

Docking Fragments 
- contains sub-directories for each compound tested by ITC. Each sub-directory contains raw ITC files (.itc), Origin Project files (.OPJ), images of isotherm (.png), and experimental values for analysis (.csv).

Figures
- contains images of isotherm (.png) and experimental values for analysis (.csv) for all compounds reported. Figures (.png) as shown in manuscript appear in sub-directory "
/summarised_fits.csv
- reports R^2, Ka, ∆H, and Heat of Dilution for each compound analyzed using RITC.

Contact:
roberto.diaz@ucsf.edu

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ITC.zip
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