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Weighting of experimental evidence in macromolecular structure determination

2006

Article

ei


The determination of macromolecular structures requires weighting of experimental evidence relative to prior physical information. Although it can critically affect the quality of the calculated structures, experimental data are routinely weighted on an empirical basis. At present, cross-validation is the most rigorous method to determine the best weight. We describe a general method to adaptively weight experimental data in the course of structure calculation. It is further shown that the necessity to define weights for the data can be completely alleviated. We demonstrate the method on a structure calculation from NMR data and find that the resulting structures are optimal in terms of accuracy and structural quality. Our method is devoid of the bias imposed by an empirical choice of the weight and has some advantages over estimating the weight by cross-validation.

Author(s): Habeck, M. and Rieping, W. and Nilges, M.
Journal: Proceedings of the National Academy of Sciences of the United States of America
Volume: 103
Number (issue): 6
Pages: 1756-1761
Year: 2006
Month: February
Day: 0

Department(s): Empirical Inference
Bibtex Type: Article (article)

Digital: 0
DOI: 10.1073/pnas.0506412103
Language: en
Organization: Max-Planck-Gesellschaft
School: Biologische Kybernetik

Links: Web

BibTex

@article{3861,
  title = {Weighting of experimental evidence in macromolecular structure determination},
  author = {Habeck, M. and Rieping, W. and Nilges, M.},
  journal = {Proceedings of the National Academy of Sciences of the United States of America},
  volume = {103},
  number = {6},
  pages = {1756-1761},
  organization = {Max-Planck-Gesellschaft},
  school = {Biologische Kybernetik},
  month = feb,
  year = {2006},
  month_numeric = {2}
}