Workshop #3: Structure refinement and disorder modelling with Olex2 and NoSpherA2

Description

	SPONSORED BY:

Olex2 has become one of the most widely used software for working with single-crystal diffraction data. There are many features that make dealing even with complicated structures very easy. For example, setting up complicated disorder models, the introduction of constraints & restraints and the use of well-documented solvent masks. One of the newest and most revolutionary features is the introduction of non-spherical form factors in the refinement at the click of a button: Non-Spherical Atoms in Olex2 NoSpherA2.

In this workshop, we will introduce the features that establish a robust routine workflow for the expert refinement of difficult structures. This includes – but is not limited to – treatment of solvent molecules, disorder, fragment-based model building and the generation of publication-quality material directly after the refinement. We will also introduce the workflow implementation of NoSpherA2 and discuss the advantages of this sophisticated refinement technique, which include the significant improvement of the model quality, often allowing for the reliable refinement of hydrogen atom positions from X-ray data.

The workshop will be based on a watch-and-repeat model, where examples are shown on stage. Participants are then encouraged to try the features on their computers, first using provided examples and ultimately with their data

Schedule*

Instructors

Michael Bodensteiner OlexSys Ltd.		Ilia Guzei  Chemistry, UW Madison		Florian Kleemiss University of Regensburg