More Items of Crystallographic Interest

RECOMMENDED:

• Paul Boyle, director of the X-ray Facility of the Department of Chemistry at Western University, is the author of Growing Crystals That Will Make Your Crystallographer Happy, a compilation of hints for research chemists trying to grow crystals suitable for single-crystal X-ray structure determination.
  If you're trying to grow crystals for a school science project, or if you're just interested in crystal-growing for fun, Paul has also authored Crystal Growing for Students - check it out!

• Check out these short educational videos on YouTube from Bruker:

• • Joe Reibenspies, associate director of the X-ray Diffraction Laboratory in the Chemistry Department at Texas A&M University, has created a number of excellent online courses/resources for both single crystal and powder X-ray diffraction.

Crystallographic software:

• SHELX wikis and manuals, and in particular, the SHELXL - Command List.

• PLATON - a multipurpose crystallographic tool, including SQUEEZE.

• Olex2 - a graphical structure solution and refinement program.

• ShelXle - a graphical user interface for SHELXL.

• Mercury - from the Cambridge Crystallographic Data Centre - a tool for 3D structural visualization of crystal structures.

• Daniel Kratzert has a number of tools available on his website, including DSR and FragmentDB for handling disordered solvent and other groups.

• Programs for making pretty pictures:

  1. Pat Walters and Matt Stahl at the University of Arizona Chemistry Department are the authors of Babel, which they describe as "a molecular structure information interchange hub." Babel allows easy interconversion between file formats commonly used in molecular modelling and structural chemistry.
     Go to the Babel download page to obtain Babel for a variety of platforms.

  2. Want to create realistic images of molecular models? Try Paul Theissen's PovChem. PovChem takes coordinates files (in Protein Data Bank (PDB) format) and outputs instructions files for POV-Ray, the Persistence of Vision Raytracing program.
     NOTE: You MUST have POV-Ray installed on your system to produce the graphics files. Babel (see above) is also recommended for generating PDB-format coordinates files.

Other crystallographers at the University of Alberta:

• Department of Chemistry:

  • Prof. Arthur Mar (solid-state synthesis; structure of extended solids)

• Department of Biochemistry:

  • Prof. Michael James (protein crystallography; hydrolytic mechanisms of serine and aspartic proteinases)

Crystallographic organizations:

• American Crystallographic Association

  • Service Crystallography Special Interest Group

  • Small Molecule Special Interest Group

  • Small Angle Scattering Special Interest Group

  • Young Scientists' Special Interest Group

  • General Interest Group

• International Union of Crystallography

  • IUCr Educational Resources

Crystallographic databases:

• Cambridge Structural Database (organic and organometallic structures)

• Inorganic Crystal Structure Database

• American Mineralogist Crystal Structure Database

• Protein Data Bank

• Crystallography Open Database

Crystallographic USENET newsgroups:

• sci.techniques.xtallography (general-interest crystallographic newsgroup)

• bionet.xtallography (crystallographic applications to biological systems)