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Crystallography Databases

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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Crystallography Databases

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  1. Crystallography Databases John C. Huffman IUMSC

  2. Crystallography Databases Data content Database availability Limitations Graphics and other “viewers”

  3. Crystallography Databases Spectral databases Contain information on crystal properties (cell size, symmetry)

  4. Crystallography Databases Spectral databases JCPDS NIST

  5. Crystallography Databases Complete crystallographic analysis leads to 3-dimensional structural data

  6. Crystallography Databases Coordinate Systems Crystallographic vs. Cartesian coordinates

  7. Crystallographic Coordinates

  8. 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.

  9. Crystallography Databases Available Databases PDB ICSD CSD Metals Database

  10. Protein Database (PDB) http://www.rcsb.org/pdb/ Contains 16,433 Structures Last Update: 30-Oct-2001

  11. PDB

  12. PDB

  13. One Moment Please………….

  14. ICSD FIZ Karlsruhe P.O. Box 2465 76012 Karlsruhe Phone: (+49 7247) 808 555 Fax: (+49 7247) 808 131 Email: hlpdeskk@fiz-karlsruhe.de in cooperation with : The National Institute of Standards and Technology Gaithersburg, MD 20899

  15. ICSD

  16. ICSD

  17. ICSD

  18. ICSD

  19. ICSD

  20. ICSD

  21. ICSD

  22. ICSD

  23. ICSD

  24. ICSD

  25. ICSD

  26. ICSD 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.

  27. Suggested Exercises 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.)

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