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A complete algorithm to resolve ambiguity for intersubunit NOE assignment in structure determination of symmetric homo-oligomers. | LitMetric

AI Article Synopsis

  • The assignment of nuclear Overhauser effect (NOE) data is crucial for accurate structure determination using NMR but is often a challenging step due to ambiguity in identifying the correct proton pairs and subunits.
  • This paper introduces a new algorithm that efficiently assigns intersubunit NOEs and determines the structure of symmetric homo-oligomers, ensuring completeness without the need to explicitly list all possible combinations.
  • The algorithm demonstrates its effectiveness by significantly reducing possible NOE assignments for two test proteins, resulting in improved structural precision with less variability in atomic positions.

Article Abstract

Assignment of nuclear Overhauser effect (NOE) data is a key bottleneck in structure determination by NMR. NOE assignment resolves the ambiguity as to which pair of protons generated the observed NOE peaks, and thus should be restrained in structure determination. In the case of intersubunit NOEs in symmetric homo-oligomers, the ambiguity includes both the identities of the protons within a subunit, and the identities of the subunits to which they belong. This paper develops an algorithm for simultaneous intersubunit NOE assignment and C(n) symmetric homo-oligomeric structure determinations, given the subunit structure. By using a configuration space framework, our algorithm guarantees completeness, in that it identifies structures representing, to within a user-defined similarity level, every structure consistent with the available data (ambiguous or not). However, while our approach is complete in considering all conformations and assignments, it avoids explicit enumeration of the exponential number of combinations of possible assignments. Our algorithm can draw two types of conclusions not possible under previous methods: (1) that different assignments for an NOE would lead to different structural classes, or (2) that it is not necessary to uniquely assign an NOE, since it would have little impact on structural precision. We demonstrate on two test proteins that our method reduces the average number of possible assignments per NOE by a factor of 2.6 for MinE and 4.2 for CCMP. It results in high structural precision, reducing the average variance in atomic positions by factors of 1.5 and 3.6, respectively.

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Source
http://www.ncbi.nlm.nih.gov/pmc/articles/PMC2222843PMC
http://dx.doi.org/10.1110/ps.062427307DOI Listing

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