TY - JOUR
T1 - Redetermination, invariom-model and multipole refinement of L-ornithine hydrochloride
AU - Dittrich, B.
AU - Munshi, Parthapratim
AU - Spackman, Mark
PY - 2007
Y1 - 2007
N2 - The structure of L-ornithine hydrochloride, C5H13N2O2+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.
AB - The structure of L-ornithine hydrochloride, C5H13N2O2+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.
U2 - 10.1107/S0108768107014838
DO - 10.1107/S0108768107014838
M3 - Article
VL - 63
SP - 505
EP - 509
JO - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
JF - Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
SN - 0108-7681
IS - 3
ER -