Local error estimates dramatically improve the utility of homology models for solving crystal structures by molecular replacement
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Bunkóczi, G., Wallner, B., & Read, R. J. (2015). Local error estimates dramatically improve the utility of homology models for solving crystal structures by molecular replacement. Structure, 23 397-406. https://doi.org/10.1016/j.str.2014.11.020
Predicted structures submitted for CASP10 have been evaluated as molecular replacement models against the corresponding sets of structure factor amplitudes. It has been found that the log-likelihood gain score computed for each prediction correlates well with common structure quality indicators but is more sensitive when the accuracy of the models is high. In addition, it was observed that using coordinate error estimates submitted by predictors to weight the model can improve its utility in molecular replacement dramatically, and several groups have been identified who reliably provide accurate error estimates that could be used to extend the application of molecular replacement for low-homology cases.
Support received from the NIH (grant P01GM063210), the Wellcome Trust (Principal Research Fellowship to R.J.R., grant 082961/Z/07/Z; Strategic Award to the Cambridge Institute for Medical Research), as well as from the Swedish Research Council (621-2012-5270), Swedish e-Science Research Center, and Carl Tryggers Stiftelse to B.W. is gratefully acknowledged.
External DOI: https://doi.org/10.1016/j.str.2014.11.020
This record's URL: https://www.repository.cam.ac.uk/handle/1810/246735
Attribution 2.0 UK: England & Wales
Licence URL: http://creativecommons.org/licenses/by/2.0/uk/
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