Weighting of experimental evidence in macromolecular structure determination.
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.
Habeck
Michael
M
Unité de Bioinformatique Structurale, Institut Pasteur, Centre National de la Recherche Scientifique Unité de Recherche Associée 2185, 25-28, Rue du Dr Roux, 75724 Paris Cedex 15, France.
Rieping
Wolfgang
W
Nilges
Michael
M
D015982:Bias; D055592:Biophysical Phenomena; D001703:Biophysics; D046911:Macromolecular Substances / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D015394:Molecular Structure; D008970:Molecular Weight; D015203:Reproducibility of Results
D046911:Macromolecular Substances