New method to compute Rcomplete enables maximum likelihood refinement for small datasets.

ABSTRACT: The crystallographic reliability index [Formula: see text] is based on a method proposed more than two decades ago. Because its calculation is computationally expensive its use did not spread into the crystallographic community in favor of the cross-validation method known as [Formula: see text]. The importance of [Formula: see text] has grown beyond a pure validation tool. However, its application requires a sufficiently large dataset. In this work we assess the reliability of [Formula: see text] and we compare it with k-fold cross-validation, bootstrapping, and jackknifing. As opposed to proper cross-validation as realized with [Formula: see text], [Formula: see text] relies on a method of reducing bias from the structural model. We compare two different methods reducing model bias and q

SUBMITTER: Luebben J 

PROVIDER: S-EPMC4517205 | biostudies-literature | 2015 Jul

REPOSITORIES: biostudies-literature