Atomic Refinement Using Orientational Restraints from Solid-State NMR

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

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

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
Volume147
Issue number1
StatePublished - Nov 2000
Externally publishedYes

Fingerprint

Software
Nuclear magnetic resonance
penalty function
solid state
computer programs
deviation
nuclear magnetic resonance
Stereochemistry
optimization
Covalent bonds
stereochemistry
covalent bonds
simulated annealing
Bond length
Molecular Dynamics Simulation
Simulated annealing
Molecular Structure
Least-Squares Analysis
Molecular structure
Molecular dynamics

ASJC Scopus subject areas

  • Molecular Biology
  • Physical and Theoretical Chemistry
  • Spectroscopy
  • Radiology Nuclear Medicine and imaging
  • Condensed Matter Physics

Cite this

Atomic Refinement Using Orientational Restraints from Solid-State NMR. / Bertram, Richard; Quine, J. R.; Chapman, Michael; Cross, Timothy A.

In: Journal of Magnetic Resonance, Vol. 147, No. 1, 11.2000, p. 9-16.

Research output: Contribution to journalArticle

Bertram, Richard ; Quine, J. R. ; Chapman, Michael ; Cross, Timothy A. / Atomic Refinement Using Orientational Restraints from Solid-State NMR. In: Journal of Magnetic Resonance. 2000 ; Vol. 147, No. 1. pp. 9-16.
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