Atomic Refinement Using Orientational Restraints from Solid-State NMR

Richard Bertram, J. R. Quine, Michael S. Chapman, Timothy A. Cross

Research output: Contribution to journalArticlepeer-review

30 Scopus citations


We describe a procedure for using orientational restraints from solid-state NMR in the atomic refinement of molecular structures. Minimization of an energy function can be performed through either (or both) least-squares minimization or molecular dynamics employing simulated annealing. The energy, or penalty, function consists of terms penalizing deviation from "ideal" parameters such as covalent bond lengths and terms penalizing deviation from orientational data. Thus, the refinement strives to produce a good fit to orientational data while maintaining good stereochemistry. The software is in the form of a module for the popular refinement package CNS and is several orders of magnitude faster than previous software for refinement with orientational data. The short computer time required for refinement removes one of the difficulties in protein structure determination with solid-state NMR.

Original languageEnglish (US)
Pages (from-to)9-16
Number of pages8
JournalJournal of Magnetic Resonance
Issue number1
StatePublished - Nov 2000
Externally publishedYes

ASJC Scopus subject areas

  • Biophysics
  • Biochemistry
  • Nuclear and High Energy Physics
  • Condensed Matter Physics


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