Details

Autor(en) / Beteiligte

• Grishaev, Alexander
• Llinás, Miguel

Titel

Protein Structure Elucidation from Minimal NMR Data: The CLOUDS Approach

Ist Teil von

• Methods in Enzymology, 2005, Vol.394, p.261-295

Ort / Verlag

United States: Elsevier Science & Technology

Erscheinungsjahr

2005

Quelle

MEDLINE

Beschreibungen/Notizen

• In this chapter we review automated methods of protein NMR data analysis and expand on the assignment-independent CLOUDS approach. As presented, given a set of reliable NOEs it is feasible to derive a spatial H-atom distribution that provides a low-resolution image of the protein structure. In order to generate such a list of unambiguous NOEs, a probabilistic assessment of the NOE identities (in terms of frequency-labeled H-atom sources) was developed on the basis of Bayesian inference. The methodology, encompassing programs SPI and BACUS, provides a list of “clean” NOEs that does not hinge on prior knowledge of sequence-specific resonance assignments or a preliminary structural model. As such, the combined SPI⧸BACUS approach, intrinsically adaptable to include 13C- and⧸or 15N-edited experiments, affords a useful tool for the analysis of NMR data irrespective of whether the adopted structure calculation protocol is assignment-dependent.