WK.02  CrysAlisPro and Olex2: From Raw Data to Publication

The aim of this workshop is to provide software training with the freely available programs CrysAlisPro and Olex2.  The workshop will cover the complete small molecule crystallography workflow—from processing the raw images through uploading the final CIF to checkCIF. The workshop format will include brief background lectures followed by hands-on practical sessions. The target audience is both beginner and advanced users.

The morning sessions will focus on the theoretical and practical aspects of data processing using the freely available CrysAlisPro software.  Specific topics will include data processing of single and twinned crystals, absorption corrections and scaling, and publication.  All these topics are important to ensuring good structures are published and archived.  

The afternoon session will focus on the Olex2 graphics program for structure solution and refinement.  Two datasets will be drawn from the morning session and will include routine sample and a complex samples that highlights the powerful disorder modeling features in Olex2.        

Workshop participants will benefit by having completed the standard post-data collection workflow (processing to publication) using these free programs.  The participants will also leave with hands-on experience using more advanced features of both programs.  Documentation will be provided so they can transfer their new-found knowledge to their home institutions.

 

Morning sessions with CrysAlisPro

CrysAlisPro is a powerful and freely available data processing program that is able to read images from most commercially available detectors, whether or not the data was collected with CrysAlisPro.  CrysAlisPro is capable of handling complex crystals, including twinned, multiphase, and incommensurate samples. 

The first hand-on example will be a routine crystal that can be used to teach the standard data processing workflow.  Specifically, data integration (software strategies and settings; frame scaling; empirical absorption correction), data reduction (face-indexed absorptions corrections, beam profile corrections), and space group determination, will be covered.  The final product of this session will be Olex2-ready CIF, INS and HKL files.

Two more datasets will then be processed with CrysAlisPro.  One will be a routine dataset from another vendor.  The goals of this session are two-fold: (1) to reinforce the users' comfort level with the software and (2) to teach the participants how to read images from dataset that were not collected with CrysAlisPro.   The final dataset will be a non-merohedrally twinned crystal.  This dataset will give participants exposure and hand-on experience with the most used advanced features of CrysAlisPro.

 

Afternoon sessions with Olex2

Olex2 is an actively developed graphic user interface with extensive tools for structural solution, refinement, interpretation and publication.  The workshop will introduce a typical Olex2 workflow followed by two hands-on, in-depth examples of structure solution and refinement.  The first sample will be a routine sample to allow Olex2 novices to become comfortable with the software and workflow.  The second hand-on example will demonstrate how non-routine structures may be refined using the advanced disorder modeling features of Olex2.  The datasets for these structures will be draw from the morning session. 

The afternoon session will conclude with a session on preparing a structure for publication. Participants will generate comprehensive CIF based on all experimental information available from the beginning of the experiment to the final stages of the refinement.  The will also learn about generating reports and molecular graphics.

In order to ensure maximum the instructional time, participants will be asked to download, install, and test the software prior to the workshop.  The datasets and documentation will also be made available for download.

 

Tentative schedule:

Lecturers will be Eric Reinheimer, Carla Slebodnick, Brandon Mercado, Mathias Meyer, Horst Puschmann, Oleg Dolomanov, and Charlotte Stern.  All presenters are comfortable with the workshop content.  We will divide the workload when details are worked out closer to the workshop date. Those who are not presenting at a given time will be available to address specific questions during the hands-on portions of the workshop.

 

8:30-8:45       Introduction / Outline / troubleshooting any software installation problems.

8:45-9:45       Eric Reinheimer/Mathias Meyer: Tour of CrysAlisPro; Demonstration of data processing—theory and practice.

9:45-10:15     Carla Slebodnick: Practice with processing a standard dataset from Rigaku OD. 

10:15-10:45   Coffee break

10:45-11:15   Carla Slebodnick: Practice with importing and processing a dataset from a different vendor.

11:15-11:15   Brandon Mercado: Mini lecture on twinning and multicrystalline samples followed by processing of a non-merohedral twin.

12:15-13:15   Lunch

13:15-14:15   Introduction to Olex2   

14:15-14:45   Olex2 Practical Example 1—one of the routine datasets from the morning session will be solved and refined.

14:45-15:45   Olex2 Practical Example 2—a heavily disordered sample.

15:45-16:15   Coffee break

16:15-17:00   Olex2 Preparation of a publication ready CIF and other publication materials.

 

The workshop fee is  $160 per non-student registrant and $85 per student (undergraduate, graduate and postdoc) registrant.Lunch is included. Preregistration is mandatory and must be included in your total registration.

 

ORGANIZERS:

Carla Slebodnick

Department of Chemistry, Virginia Tech

[email protected]

Eric Reinheimer

Rigaku Americas Corporation

[email protected]

Charlotte Stern

Department of Chemistry, Northwestern University

[email protected]