view article
Figure 5
Ensemble optimization method (EOM). Rg parameter distributions for wild type (WT, upper panel) and a disulphide-stabilized mutant (MUT, lower panel) of urokinase plasminogen activator protein (SASBDB IDs SASDAT4 and SASDAU4, respectively; Mertens et al., 2012BB68). The distributions of a pool of 10 000 randomized conformations, preserving individual domain structure, are shown as broken lines. The distributions of optimized ensembles selected by the genetic algorithm are shown as blue (WT) and red (MUT) bars, respectively. The decreased width of the distribution of selected structures for mutant relative to wild type indicates a reduction in flexibility, and the observed shift to smaller Rg values provides evidence of structural compaction. The metrics Rflex and Rσ are calculated from the distributions as 82% and 1.0 (wild type), and 45% and 0.1 (mutant). The Rflex value of the random pool is calculated as 85%.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 50| Part 4| August 2017| Pages 1212-1225
https://doi.org/10.1107/S1600576717007786
Follow J. Appl. Cryst.
Sign up for e-alerts
E-alerts
Follow J. Appl. Cryst. on Twitter
Twitter
Follow us on facebook
Facebook
Sign up for RSS feeds
RSS