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

Date/Time Friday, July 7, 2023 @ 8:00 AM ET    

Registration Fees 

(registration fee includes catering during coffee and lunch break)


Baltimore Marriott Waterfront | Room TBD


Regular: $180 Per Person

Retired: $180 Per Person

PostDoc: $120 Per Person

Student: $120 Per Person

Corporate$180 Per Person

Max Capacity 50      
Main Contact Florian Kleemiss      




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



8:30 AM - 8:45 AM ET Florian Kleemiss | Introduction / Outline
8:45 AM - 9:30 AM ET

Ilia Guzei 

  • Workflow in Olex2 – Solving and refining sucrose
  •  File Editing / Refinement options
9:30 AM - 10:00 AM ET Michael Bodensteiner | Refining conformational disorder
10:00 AM - 10:30 AM ET Coffee Break
10:30 AM - 11:00 AM ET Ilia Guzei  | Refinement of disorder across a symmetry element 
11:00 AM - 11:30 AM ET Florian Kleemiss | Use of solvent masks (BYPASS)
11:30 AM - 12:00 PM ET Michael Bodensteiner | Producing a publishable CIF and CheckCIF
12:00 PM - 1:00 PM ET Lunch (included)
1:00 PM - 1:30 PM ET Ilia Guzei  | Using FragmentDB for “known suspects” 
1:30 PM - 3:00 PM ET

Florian Kleemiss

  • NoSpherA2 – How it works
  • Refinement of exemplary structures using NoSpherA2
3:00 PM - 3:30 PM ET Coffee Break
3:30 PM - 4:00 PM ET Florian Kleemiss | Visualizations and diagrams with Olex2 
4:00 PM - 6:30 PM ET
  • Participants’ examples and Q&A
  • Group discussion of results/ progress/ survey




Michael Bodensteiner

OlexSys Ltd.


Ilia Guzei 

Chemistry, UW Madison


Florian Kleemiss

University of Regensburg