Crystallography Databases. John C. Huffman IUMSC. Crystallography Databases. Data content Database availability Limitations Graphics and other “viewers”. Crystallography Databases. Spectral databases Contain information on crystal properties (cell size, symmetry).
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John C. Huffman
Graphics and other “viewers”
Contain information on crystal properties (cell size, symmetry)
Complete crystallographic analysis leads to 3-dimensional structural data
Crystallographic vs. Cartesian coordinates
Cartesian coordinates in Angstroms, usually with first atom at 0,0,0; second atom at x,0,0, and third atom at x,y,0.
Contains 16,433 Structures
Last Update: 30-Oct-2001
PDB formats can be viewed with a variety of viewers. CIF format viewers are being developed.
RasMol is one of the best viewers readily available at no charge.
Using a search engine, locate the “trial” version of the ICSD. Download and look for several simple structures.
Locate the PDB and look up snake toxins whose structures have been determined by X-ray crystallography. Save on or more of the .pdb files.
Download RasMol and use it to prepare figures of the snake toxins in a variety of formats (ball-and-stick, space filling, etc.)