Nonredundant 3D Structure Datasets for RNA Knowledge Extraction and Benchmarking

  • Neocles B. Leontis
  • Craig L. ZirbelEmail author
Part of the Nucleic Acids and Molecular Biology book series (NUCLEIC, volume 27)


The continual improvement of methods for RNA 3D structure modeling and prediction requires accurate and statistically meaningful data concerning RNA structure, both for extraction of knowledge and for benchmarking of structure predictions. The source of sufficiently accurate structural data for these purposes is atomic-resolution X-ray structures of RNA nucleotides, oligonucleotides, and biologically functional RNA molecules. All of our basic knowledge of bond lengths, angles, and stereochemistry in RNA nucleotides, as well as their interaction preferences, including all types of base-pairing, base-stacking, and base-backbone interactions, is ultimately extracted from X-ray structures. One key requirement for reference databases intended for knowledge extraction is the nonredundancy of the structures that are included in the analysis, to avoid bias in the deduced frequency parameters. Here, we address this issue and detail how we produce, on a largely automated and ongoing basis, nonredundant lists of atomic-resolution structures at different resolution thresholds for use in knowledge-driven RNA applications. The file collections are available for download at The primary lists that we provide only include X-ray structures, organized by resolution thresholds, but for completeness, we also provide separate lists that include structures solved by NMR or cryo-EM.


Equivalence Class Asymmetric Unit Longe Chain Hairpin Loop Hammerhead Ribozyme 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



We thank Eric Westhof for encouragement and guidance in writing this chapter and Anton Petrov for the help with editing and figures.

Funding. National Institutes of Health (Grant No. 1R01GM085328-01A1 to C.L.Z. and N.B.L.).


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Copyright information

© Springer-Verlag Berlin Heidelberg 2012

Authors and Affiliations

  1. 1.Department of ChemistryBowling Green State UniversityBowling GreenUSA
  2. 2.Department of Mathematics and StatisticsBowling Green State UniversityBowling GreenUSA

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