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- W2012000703 abstract "Structure determination from X-ray crystallography requires numerous stages of iterative refinement between real and reciprocal space. Current methods that fit a model structure to X-ray data therefore utilize a refined experimental electron density map along with a scoring function that characterizes the fit of the density map to structure. Additional information (e.g., from an energy function or conformational statistics) may supplement this score. In this paper, we derive a novel confidence measure for fitting model fragments into X-ray crystallography data. Given any set of conformations under consideration (e.g., a set of sidechain rotamers, or backbone fragments), and a scoring function for those conformations (e.g., least squares fit of the associated model density maps), we give a general-purpose method for assessing the confidence of the best-fit model. For the commonly used least-squares measure of fit, our method analyzes the statistics of the matching scores and estimates the probability that the best-fit conformation is the correct underlying model. To our knowledge, ours is the first method for computing such a confidence measure." @default.
- W2012000703 created "2016-06-24" @default.
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- W2012000703 date "2013-09-22" @default.
- W2012000703 modified "2023-10-16" @default.
- W2012000703 title "A Confidence Measure for Model Fitting with X-Ray Crystallography Data" @default.
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- W2012000703 doi "https://doi.org/10.1145/2506583.2506609" @default.
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