Crystal Lattice and Structure

Application: Crystallography

In this activity, we will explore an application of crystal lattice and structure: X-ray
Crystallography. X-ray crystallography is widely used technique for structure
determination of proteins and biological macromolecules. The principle is that the purified
sample at high concentration is crystallized and the crystals are exposed to an x ray
beam. This causes light diffraction into many specific directions. By measuring the angles
and intensities of these diffracted beams, a crystallographer can produce a 3D picture of
the density of electrons within a crystal.
Structure based drug design, site directed mutagenesis, elucidation of enzyme
mechanisms, and specificity of protein–ligand interactions are just a few of the areas in
which x ray crystallography has provided clarification.
Since we do not have the equipment for X-ray crystallography in our facility, you’ll
watch a couple of videos and answer the prompts that follow.
PART A. Warm-up: Unit Cells
The unit cell is the smallest repeated unit with a full crystal structure symmetry.
The three simplest structures are: (1) simple cubic cell, (2) body-centered cubic cell, and
(3) face-centered cubic cell. Tap the link here to be redirected to a unit cell visualizer.
On the upper left, you can choose from a range of options:
simple cubic, body-centered, face-centered, sodium chloride,
and HCP (hexagonal closest packing).
You may try the first three options on your own. Make sure the
mode on the lower left is on “Unit Cell”. You can also expand
the lattice structures using the “Expansion” slider: drag the
slider to the right to expand or to the left to compress.
Play around for a little bit: try to notice how each sphere is
position and try to determine the coordination number through
looking at the expanded unit cell.
Once you’ve satisfactorily explored the first three options, answer the questions on
the data and answers page.
PART B. X-ray Crystallography
View this playlist to explore the basics of x-ray crystallography. You can choose
to take notes or do additional reading on this topic before answering the questions and
prompts on the data and answers page.
 Crystal Lattice and Structure
Application: Crystallography
PART A.
1. From the lattice structure options, choose “Sodium Chloride”.
a. What is the coordination number for the sodium ions in its unit cell?
__________
b. What is the coordination nummber for the chloride ions in its unit cell?
________
c. What is the ratio of Na+/Cl- in its unit cell? ___________
d. Draw a 3D representation of the sodium chloride unit cell.

2. From the lattice structure options, choose “Calcium Fluoride”.

a. What is the coordination number for the calcium ions in its unit cell?
_________
b. What is the coordination nummber for the fluoride ions in its unit cell?
________
c. What is the ratio of Ca2+/F- in its unit cell?
d. Draw a 3D representation of the calcium fluoride unit cell.

PART B.
Reminder: Keep your answers brief and to the point. Express your thoughts through your
words and not through plagiarized paragraphs.
1. Briefly describe x-ray diffraction (as how understood it from the playlist).
2. What are the most important things in the preparation of a crystal?
3. Write 3,000 – 6,000 word reaction paper on the assigned playlist.