Journal
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
Volume 628, Issue -, Pages 24-32Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.abb.2017.02.011
Keywords
Peak picking; Resonance assignment; NOE assignment; Structure calculation; FLYA; CYANA
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Funding
- Grants-in-Aid for Scientific Research [17K07312] Funding Source: KAKEN
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NMR spectra analysis for protein structure determination can now in many cases be performed by automated computational methods. This overview of the computational methods for NMR protein structure analysis presents recent automated methods for signal identification in multidimensional NMR spectra, sequence-specific resonance assignment, collection of conformational restraints, and structure calculation, as implemented in the CYANA software package. These algorithms are sufficiently reliable and integrated into one software package to enable the fully automated structure determination of proteins starting from NMR spectra without manual interventions or corrections at intermediate steps, with an accuracy of 1-2 angstrom backbone RMSD in comparison with manually solved reference structures. (C) 2017 Elsevier Inc. All rights reserved.
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