Exploring Metric Symmetry

Zwart, P. H. ; Grosse-Kunstleve, R. W. ; Adams, P. D.

Lawrence Berkeley National Laboratory

关键词: Halides;    Exploration;    Crystal Structure;    Heavy Metals;    Symmetry;   

DOI  :  10.2172/926901
RP-ID  :  LBNL--62915
RP-ID  :  DE-AC02-05CH11231
RP-ID  :  926901

美国|英语

来源: UNT Digital Library

【 摘 要 】

Relatively minor perturbations to a crystal structure can in some cases result in apparently large changes in symmetry. Changes in space group or even lattice can be induced by heavy metal or halide soaking (Dauter et al, 2001), flash freezing (Skrzypczak-Jankun et al, 1996), and Se-Met substitution (Poulsen et al, 2001). Relations between various space groups and lattices can provide insight in the underlying structural causes for the symmetry or lattice transformations. Furthermore, these relations can be useful in understanding twinning and how to efficiently solve two different but related crystal structures. Although (pseudo) symmetric properties of a certain combination of unit cell parameters and a space group are immediately obvious (such as a pseudo four-fold axis if a is approximately equal to b in an orthorhombic space group), other relations (e.g. Lehtio, et al, 2005) that are less obvious might be crucial to the understanding and detection of certain idiosyncrasies of experimental data. We have developed a set of tools that allows straightforward exploration of possible metric symmetry relations given unit cell parameters and a space group. The new iotbx.explore{_}metric{_}symmetry command produces an overview of the various relations between several possible point groups for a given lattice. Methods for finding relations between a pair of unit cells are also available. The tools described in this newsletter are part of the CCTBX libraries, which are included in the latest (versions July 2006 and up) PHENIX and CCI Apps distributions.