CELLOPT: improved unit-cell parameters for electron diffraction data of small-molecule crystals.

ABSTRACT: Electron diffraction enables structure determination of organic small molecules using crystals that are too small for conventional X-ray crystallography. However, because of uncertainties in the experimental parameters, notably the detector distance, the unit-cell parameters and the geometry of the structural models are typically less accurate and precise compared with results obtained by X-ray diffraction. Here, an iterative procedure to optimize the unit-cell parameters obtained from electron diffraction using idealized restraints is proposed. The cell optimization routine has been implemented as part of the structure refinement, and a gradual improvement in lattice parameters and data quality is demonstrated. It is shown that cell optimization, optionally combined with geometrical corre

SUBMITTER: Gruene T 

PROVIDER: S-EPMC9172032 | biostudies-literature | 2022 Jun

REPOSITORIES: biostudies-literature