Reproducability and transferability of topological properties; experimental charge density of the hexapeptide cyclo-(d,l-Pro)-(l-Ala) monohydrate

• Published in: Acta crystallographica. Section B, Structural science Vol. 58; no. 4; pp. 721 - 727
• Main Authors: Dittrich, B., Koritsánszky, T., Grosche, M., Scherer, W., Flaig, R., Wagner, A., Krane, H. G., Kessler, H., Riemer, C., Schreurs, A. M. M., Luger, P.
• Format: Journal Article
• Language: English
• Published: 5 Abbey Square, Chester, Cheshire CH1 2HU, England International Union of Crystallography 01.08.2002
• Subjects: charge density; hexapeptide; peptides; topological properties
• ISSN: 0108-7681; 1600-5740
• DOI: 10.1107/S0108768102005839

The charge density of a hexapeptide was determined from high‐resolution CCD area‐detector experiments at 100 K. Two datasets, one from a rotating anode and a second one from synchrotron radiation, were measured and the results are compared. The data are interpreted in terms of the `rigid pseudoatom' model. The topology of the experimental density is analyzed and compared with the topology of the constituting amino acids, and shows good agreement. All critical points of the electron density at the covalent and hydrogen bonds, as well as those of the Laplacian, were located. With respect to the transferability of electronic and bond topological properties the six peptide bonds were compared with values given in the literature.