Related Experiment Video
Updated: Jun 27, 2026
Synthesizing Amino Acids Modified with Reactive Carbonyls in Silico to Assess Structural Effects Using Molecular Dynamics Simulations
Published on: April 26, 2024
Improvement of anisotropic displacement parameters from invariom-model refinements for three L-hydroxylysine
B Dittrich1, J J McKinnon, J E Warren
1Institut für Anorganische Chemie der Universität Göttingen, Tammannstrasse 4, Göttingen, D 37077, Germany. bdittri@gwdg.de
Abstract:
Three L-hydroxylysine structures have been determined at 100 K by single-crystal X-ray diffraction. High-resolution data using either a laboratory or synchrotron source were collected and subjected to invariom- and independent atom-model (IAM) refinements. Anisotropic displacement parameters (ADPs) obtained from invariom refinement were compared (i) with results from a full multipole and (ii) with an IAM high-order refinement. Differences were visualized with the program PEANUT and were complemented by quantitative results from a Hirshfeld test. Influences of scale factor differences, and of refinement against F;2 versus F, have been investigated. Systematic errors were observed in the IAM, especially when only low-order data were available. Although these errors were reduced in high-order IAM refinements, they only disappeared in charge density--and likewise--invariom refinements.
