Examples of Crystal Structure Determination

  • Mark Ladd
  • Rex Palmer
Chapter

Abstract

In this chapter we draw together, by means of actual examples, some of the material presented earlier in the book. It may be desirable for the reader to refer back to the previous chapters for descriptions of the techniques used, since we shall present here mainly the results obtained at each stage.

Keywords

Torsion Angle Absolute Configuration Pyranose Ring Squaric Acid Biomolecular Modeling 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

References

  1. 1.
    Ladd MFC, Povey DC (1972) J Cryst Mol Struct 2:243CrossRefGoogle Scholar
  2. 2.
    International critical tables 3:80 (1928), 7:73 (1930); Mellor’s treatise on inorganic and theoretical chemistry 2:941 (supplement, 1961)Google Scholar
  3. 3.
    Bull RJ et al (1973) Cryst Struct Commun 2:625Google Scholar
  4. 4.
    Ladd MFC, Povey DC (1976) Acta Crystallogr B32:1311Google Scholar
  5. 5.
    Kusters W, de Mayo P (1974) J Am Chem Soc 96:3502CrossRefGoogle Scholar
  6. 6.
    Boar R et al (1975) J Chem Soc Chem Commun 756Google Scholar
  7. 7.
    Hoppe W (1965) Angew Chem 74:484CrossRefGoogle Scholar
  8. 8.
    Arnott S et al (1961) J Chem Soc 4183Google Scholar
  9. 9.
    Stewart JM et al (1972) The X-ray system—version. University of Maryland, College ParkGoogle Scholar
  10. 10.
    Hamilton WC (1965) Acta Crystallogr 18:502CrossRefGoogle Scholar
  11. 11.
    Cymerman J, Willis JB (1951) J Chem Soc 1332Google Scholar
  12. 12.
    Ladd MFC (1976) Unpublished resultsGoogle Scholar
  13. 13.
    Boar R (1975) loc. cit.Google Scholar
  14. 14.
    Palmer RA, Potter BS (2008) J Chem Crystallogr 38:243CrossRefGoogle Scholar
  15. 15.
    Lardy HA (1980) Pharmacol Ther 11:649CrossRefGoogle Scholar
  16. 16.
    Fossati G et al (2003) J Immunol 170:1964Google Scholar
  17. 17.
    Altamura N et al (1996) FEBS Lett 382:111CrossRefGoogle Scholar
  18. 18.
    von Glehn M et al (1972) FEBS Lett 15:267CrossRefGoogle Scholar
  19. 19.
    Fernandez-Moran H (1962) Circulation 26:1039CrossRefGoogle Scholar
  20. 20.
    Abrahams JP et al (1994) Nature 370:621CrossRefGoogle Scholar
  21. 21.
    Boyer PD (1993) Biochim Biophys Acta 1140:215CrossRefGoogle Scholar
  22. 22.
    Enraf-Nonius (1988) CAD-4 software. Enraf-Nonius, Delft, HollandGoogle Scholar
  23. 23.
    North ACT et al (1968) Acta Crystallogr A24:351Google Scholar
  24. 24.
    Sheldrick GM (1986) SHELXS-86. University of Göttingen, GermanyGoogle Scholar
  25. 25.
    Sheldrick GM (1993) SHELXL-97. University of Göttingen, GermanyGoogle Scholar
  26. 26.
    Farrugia LJ (1998) J Appl Crystallogr 32:837CrossRefGoogle Scholar
  27. 27.
    Spek AL (1990) Acta Crystallogr A46:C34Google Scholar
  28. 28.
    Farrugia LJ (1997) J Appl Crystallogr 30:565 (based on ORTEP-III (v 1.0.3) by C. K. Johnson and M. N. Burnett)Google Scholar
  29. 29.
    Merrit EA, Bacon DJ (1997) Methods Enzymol 277:505 (implemented in WinGX and generated by ORTEP-III for Windows)Google Scholar
  30. 30.
    Humphrey W et al (1996) J Mol Graphics 14:33CrossRefGoogle Scholar
  31. 31.
    Berdy J et al (1987) Handbook of antibiotic compounds, vol IV. CRC Press, Boca Raton, FLGoogle Scholar
  32. 32.
    Ramirez F et al (1982) Eur J Biochem 121:275CrossRefGoogle Scholar
  33. 33.
    Flack HD (1983) Acta Crystallogr A39:876Google Scholar
  34. 34.
    Boyer PD (1994) Biochim Biophys Acta 1140:215Google Scholar
  35. 35.
    Devenish RJ et al (2000) J Bioenerg Biomembr 32:507CrossRefGoogle Scholar
  36. 36.
    Galanis M et al (1989) FEBS Lett 249:333CrossRefGoogle Scholar
  37. 37.
    Rastogi VK, Girvin ME (1999) Nature 402:263CrossRefGoogle Scholar
  38. 38.
    Arnold K et al (2006) Bioinformatics 22:195Google Scholar
  39. 39.
  40. 40.
  41. 41.
  42. 42.
    Wang J et al (2000) J Comp Chem 21:1049CrossRefGoogle Scholar
  43. 43.
    de Jonge MR et al (2007) Proteins Struct Funct Bioinform 67:971CrossRefGoogle Scholar

Bibliography: Published Structure Analyses

  1. Acta Crystallographica (the early issues (1948–1968) are most suitable for the beginner)Google Scholar
  2. Journal of Crystallographic and Spectroscopic ResearchGoogle Scholar
  3. Journal of Chemical Crystallography (formerly Journal of Crystal and Molecular Structure)Google Scholar
  4. Zeitschrift für KristallographieGoogle Scholar

General Structural Data

  1. Kennard O et al. Cambridge Structural Database (CSD)Google Scholar
  2. Wyckoff RWG (1963–1966, 1968, 1971) Crystal structures, vols 1–6. Wiley, New YorkGoogle Scholar

Molecular Mechanics

  1. Frenkel D, Smit B (1996) Understanding molecular simulation. Academic, New YorkGoogle Scholar

Copyright information

© Springer Science+Business Media New York 2013

Authors and Affiliations

  • Mark Ladd
    • 1
  • Rex Palmer
    • 2
    • 3
    • 4
  1. 1.University of SurreyGuildfordEngland
  2. 2.Birkbeck CollegeUniversity of LondonLondonEngland
  3. 3.University of GreenwichLondonEngland
  4. 4.Christ Church UniversityCanterburyEngland

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