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- Title
Fold recognition aided by constraints from small angle X-ray scattering data.
- Authors
Zheng, Wenjun; Doniach, Sebastian
- Abstract
We performed a systematic exploration of the use of structural information derived from small angle X-ray scattering (SAXS) measurements to improve fold recognition. SAXS data provide the Fourier transform of the histogram of atomic pair distances (pair distribution function) for a given protein and hence can serve as a structural constraint on methods used to determine the native conformational fold of the protein. Here we used it to construct a similarity-based fitness score with which to evaluate candidate structures generated by a threading procedure. In order to combine the SAXS scores with the standard energy scores and other 1D profile-based scores used in threading, we made use both of a linear regression method and of a neural network-based technique to obtain optimal combined fitness scores and applied them to the ranking of candidate structures. Our results show that the use of SAXS data with gapless threading significantly improves the performance of fold recognition.
- Publication
Protein engineering, design & selection : PEDS, 2005, Vol 18, Issue 5, p209
- ISSN
1741-0126
- Publication type
Journal Article
- DOI
10.1093/protein/gzi026