Article Title: A toolbox for improving the workflow of NMR crystallography 
Authors: Patrick M.J. Szell, Sten O. Nilsson Lill, Helen Blade, Steven P. Brown, Leslie P. Hughes

WRAP data contents:
1.	Materials Studio Scripts  
Place the “Materials Studio Scripts” folder into the C:\ directory.  Here are the contents:
o	CASTEP
•	CASTEP_Energy Calculation.pl & CASTEP_Energy Calculation_User Menu.xml
•	CASTEP_Geometry Optimization.pl & CASTEP_Geometry Optimization_User Menu.xml
•	CASTEP_GeomOpt & NMR.pl & CASTEP_GeomOpt & NMR_User Menu.xml
•	CASTEP_NMR Calculation.pl & CASTEP_NMR Calculation_User Menu.xml
o	Data Interpretation
•	Colouring_Atomic Coordinates.pl & Colouring_Atomic Coordinates_User Menu.xml
•	Extract_NMR_Parameters.pl & Extract_NMR_Parameters_User menu.xml
•	NMR_Colouring_Step1_Data-Extraction.pl & NMR Colouring - Step 1_User Menu.xml
•	NMR_Colouring_Step2_Data-Workup.pl & NMR Colouring - Step 2_User Menu.xml
o	Modelling
•	Create Isolated Molecule.pl & Create Isolated Molecule_User Menu.xml
•	Set Angles.pl & Set Angles_User Menu.xml
•	Set Distances.pl & Set Distances_User Menu.xml
•	Set Torsions.pl & Set Torsions_User Menu.xml
2.	TopSpin Scripts
Place the scripts into TopSpin’s user python folder (for example: C:\Bruker\TopSpinX.XplX\exp\stan\nmr\py\user)
Here are the contents:
•	CSV2Topspin.py
•	Magres2Topspin.py

3.	Tutorials
This folder contains documentation & video tutorials.  Here are the contents:
•	1 – Getting Started.docx: documentation on how to install the scripts and how to get started.
•	2 – CASTEP Calculations.docx: documentation on how to use the CASTEP calculations script, data extraction & visualization scripts.
•	3 – Isolating Molecules.docx: documentation on how to use the “Create Isolated Molecules” script.
•	4 – Automated modelling_Distance Angle Torsion.docx: documentation on how to use the “Set Distances”, “Set Angles”, and “Set Torsions” scripts.
•	5 – Magres2Topspin & CSV2Topspin: documentation on how to use the Magres2Topspin and CSV2Topspin scripts.
•	Video tutorials:
o	1 – Introduction.mp4: introduction on how to perform NMR crystallography
o	2 – Installing the scripts.mp4: video tutorial on how to install the Materials Studio scripts
o	3 – CASTEP Calculations.mp4: video tutorial on how to perform the CASTEP calculations
o	4 – CASTEP Interpretation.mp4: video tutorial on how to use the CASTEP data interpretation scripts
o	5 – Modelling.mp4: video tutorial on how to use the modelling scripts
o	6 – Isolated Molecules.mp4: video tutorial on how to use the Isolated Molecules script