1. ABOUT THE DATASET -------------------- Title: Computational and Experimental Data on Surface Mutations to Cholera Toxin B-subunit Creator(s): Cheuk W. Au 1, and James F. Ross 1,2 Organisation(s): 1 School of Molecular and Cellular Biology, University of Leeds, Leeds LS2 9JT, United Kingdom 2 Astbury Centre for Structural Molecular Biology, University of Leeds, Leeds LS2 9JT, United Kingdomk Rights-holder(s):Unless otherwise stated, Copyright 2023 University of Leeds Publication Year: 2024 Description: This dataset includes data records for raw and/or processed data associated with the publication below. These include datafiles from computaional assessments of the stability and interaction energy for Cholera toxin B-subunit and it's association with its ligand GM1. This dataset also incdludes experimental data from Differencial Scanning Calorimetry and Isothermcal Titration Calorimetry, as well as raw gels from protein expression and purification. Cite as: Au Cheuk Wang and James Ross (2024): Computational and Experimental Data on Surface Mutations to Cholera Toxin B-subunit. [Dataset]. https://doi.org/10.5518/1479 Related publication: Cheuk W. Au, Iain Manfield, Michael E. Webb, Emanuele Paci, W. Bruce Turnbull, and James F. Ross. The mutagenic plasticity of the Cholera toxin B-subunit surface 2 residues; stability and affinity. Toxins. 2024 (Submitted). Contact: Dr James Ross; j.f.ross@leeds.ac.uk 2. TERMS OF USE --------------- Unless otherwise stated, this dataset is licensed under a Creative Commons Attribution 4.0 International Licence: https://creativecommons.org/licenses/by/4.0/. 3. PROJECT AND FUNDING INFORMATION ---------------------------------- Title: Computational and Experimental Data on Surface Mutations to Cholera Toxin B-subunit Dates: 2024 Funding organisation: EPSRC Grant no.: EP/W022842/1 We would also like to acknowledge funding from the Wellcome Trust used in this work, grant numbers 089308/Z/09/Z, 464 WT094232MA and 094232/Z/10/Z. 4. CONTENTS ----------- File listing CTB Sequence Blast-propensities.xlsx An analysis of the sequences propensities from the Blast search Blast-sequences.fa The results returned from the blast search, lightly curated to remove extraineous and parital sequences CTB sequence.fasta The query sequence used in the blast search DSF Data-processing-script.sh A bash/python script to auto-process the QuantStudio3 output into a sensible excel format and take the 1st differential DFS-raw-data1.txt raw data 1 DFS-raw-data2.txt raw data 2 DFS-raw-data3.txt raw data 3 DFS-total-processed-data.csv processed data Gels SI-Gels Image of gels ITC [ITC output files] numerous raw data files Rosetta CTB-mutant_paper/ [alanine scan mutation folders] numerous folders with processed mutational data files [alanine scan mutation files] scripts to process data and outputs generated CTB-wt_paper/ [alanine scan control folders] numerous folders with processed mutational data files [alanine scan control files] scripts to process data and outputs generated 2chbrelax.pdb pdb file 2CHB, symmetrised, thoroughly relaxed in rosetta, used as starting model for further investigations jfr-rosetta-auto-V1.0w.sh A pretty janky script to initiate Rosetta relax functions locally, or on the University of Leeds HPC cluster. run-rosetta.sh A script to multiplex the above script 5. METHODS ---------- All methods are described in the associated publication: Cheuk W. Au, Iain Manfield, Michael E. Webb, Emanuele Paci, W. Bruce Turnbull, and James F. Ross. The mutagenic plasticity of the Cholera toxin B-subunit surface 2 residues; stability and affinity. Toxins. 2024 (Submitted)