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Charge Density of L-Alanyl-glycyl-L-alanine Based on X-Ray Data Collection Periods from 4 to 130 Hours
Journal article

Charge Density of L-Alanyl-glycyl-L-alanine Based on X-Ray Data Collection Periods from 4 to 130 Hours

  • Förster, Diana 1Institut für Chemie und Biochemie/Kristallographie, Freie Universität Berlin, Fabeckstraße 36a, D-14195 Berlin, Germany
  • Wagner, Armin 2Swiss Light Source (SLS) at the Paul-Scherrer Institute, Villigen, Switzerland, and Diamond Light Source, Harwell Science and Innovation Campus, Diamond House, Chilton, Didcot, Oxfordshire, OX11 0DE, Great Britain
  • Hübschle, Christian B. 1Institut für Chemie und Biochemie/Kristallographie, Freie Universität Berlin, Fabeckstraße 36a, D-14195 Berlin, Germany
  • Paulmann, Carsten 3Mineralogisch-Petrologisches Institut, Universität Hamburg, Grindelallee 48, D-20146 Hamburg, Germany
  • Luger, Peter 1Institut für Chemie und Biochemie/Kristallographie, Freie Universität Berlin, Fabeckstraße 36a, D-14195 Berlin, Germany
Published in:
  • Zeitschrift für Naturforschung B. - Walter de Gruyter GmbH. - 2007, vol. 62, no. 5, p. 696-704
General Chemistry
English Abstract The charge density of the tripeptide L-alanyl-glycyl-L-alanine was determined from three X-ray data sets measured at different experimental setups and under different conditions. Two of the data sets were measured with synchrotron radiation (beamline F1 of Hasylab/DESY, Germany and beamline X10SA of SLS, Paul-Scherer-Institute, Switzerland) at temperatures around 100 K while a third data set was measured under home laboratory conditions (MoKα radiation) at a low temperature of 20 K. The multipole refinement strategy to derive the experimental charge density was the same in all cases, so that the obtained charge density properties could directly be compared. While the general analysis of the three data sets suggested a small preference for one of the synchrotron data sets (Hasylab F1), a comparison of topological and atomic properties gave in no case an indication for a preference of any of the three data sets. It follows that even the 4 h data set measured at the SLS performed equally well compared to the data sets of substantially longer exposure time.
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  • English
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https://sonar.ch/global/documents/275706
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