Abstract
We report advances in the calculation of protein
structures from chemical shift nuclear magnetic resonance
data alone. Our previously developed method, CSRosetta,
assembles structures from a library of short protein
fragments picked from a large library of protein structures
using chemical shifts and sequence information. Here we
demonstrate that combination of a new and improved
fragment picker and the iterative sampling algorithm
RASREC yield significant improvements in convergence
and accuracy. Moreover, we introduce improved criteria
for assessing the accuracy of the models produced by the
method. The method was tested on 39 proteins in the
50–100 residue size range and yields reliable structures in
70 % of the cases. All structures that passed the reliability
filter were accurate (\2 A° RMSD from the reference).
Original language | English |
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Pages (from-to) | 27-35 |
Number of pages | 9 |
Journal | Journal of Biomolecular NMR |
Volume | 57 |
DOIs | |
Publication status | Published - 2013 |