C571 Chemical Information Technology Exercise 4. Crystallography and Visualization

Updated: 30 October 2003

1. Locate the "demo" version of the ICSD (Inorganic Crystal Structure Database) at:

http://www.fiz-informationsdienste.de/en/DB/icsd/produkte.html

Download and look for several simple structures, e.g., copper sulfate, table salt, etc.

2. Locate the PDB and look up snake toxins whose structures have been determined by X-Ray crystallography. Save one or more of the .pdb files.

3. Download RasMol and use it to prepare figures of the snake toxins in a variety of formats (ball-and-stick, space filling, etc.).

For sources of Rasmol, see: http://www.indiana.edu/~cheminfo/ca_mvts.html

4. Use the ConQuest version of the Cambridge Structural Database and do a few of the exercises found at:

http://www.indiana.edu/~cheminfo/C472/CSD_exercises.html

HINT: The tutorials that are found under the "Help" drop-down menu of ConQuest correspond to the CSD exercises.

Notify Dr. Milosevich or Dr. Wiggins when you have completed this exercise, but no later than December 2.