Redetermination, invariom-model and multipole refinement of L-ornithine hydrochloride

Acta Crystallogr B. 2007 Jun;63(Pt 3):505-9. doi: 10.1107/S0108768107014838. Epub 2007 May 16.

Abstract

The structure of L-ornithine hydrochloride, C(5)H(13)N(2)O2+Cl(-), has been redetermined at 100 K by single-crystal X-ray diffraction within a project that aims to generate accurate bond-distance restraints for the invariom refinement of proteins. The high-resolution data were subject to an invariom and a multipole refinement, and the resulting electron densities on a grid were compared. Improvements in the conventional R factor obtained by multipole modelling were smaller than in other structures containing solely the elements CHNO owing to Cl core scattering. Cruickshank's diffraction-component precision index and Stevens & Coppens suitability factor are discussed.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Crystallography, X-Ray
  • Models, Chemical
  • Molecular Structure
  • Ornithine / chemistry*
  • Static Electricity
  • Stereoisomerism

Substances

  • Ornithine