You are invited to a series of 5 tuition-free, hour and a half webinars on advanced topics in practical X-ray crystallography. We will cover Powder and PDF Data Collection and Processing, High Pressure Cell Data Collection and Processing, Using Ewald3D and new features in CrysAlisPro, and Non-spherical Atom Refinement with NoSpherA2.

The series runs Dec. 7–11, 2020 at 8 am CDT every weekday. (Use this Time Zone converter to determine your local time.)

Paul Swepston Joseph Ferrara Fraser White
School Directors: Dr. Paul Swepston, Dr. Joseph Ferrara and Dr. Fraser White

Program

Lecturer: Keisuke Saito

Host: Joe Ferrara

Class description:The second lecture will be devoted to the processing of PDF data, using the dedicated powder processing software from Rigaku, SmartLab Studio II.

Lecturer: Pierre Le Maguerès

Host: Joe Ferrara

Class description: Rigaku single crystal X-ray diffractometers all come with CrysAlisPro, a user-inspired data collection and data processing software for small molecule and protein crystallography single crystals. However, CrysAlisPro also has a module allowing for the collection of powder data on single crystal diffractometers, using transmission method and samples mounted in a capillary … or in a loop. The powder data collection and processing class is separated into 2 lectures. In the first lecture, we will show:

  • How to best prepare powder samples in loops or capillaries for data collection on the XtaLAB Synergy-S single crystal diffractometer
  • How to collect data with CrysAlisPro, including Pair Distribution Function (PDF) data
  • How to apply baseline correction to the collected, if desired, and have CrysAlisPro output the 2-D data I vs. 2theta into a format suitable for full analysis by 3rd party programs.

Lecturers: Jakub Wojciechowski and Fraser White

Host: Joe Ferrara

Class description: Rigaku single-crystal X-ray diffractometers come with CrysAlisPro, a user-inspired data collection and data processing software for small molecule and protein crystallography. The software has also unique and very useful features built especially for high-pressure crystallography.

The lecture will be split into two parts. In the first part, high-pressure crystallography will be introduced as a technique, the standard equipment, experiment, applications and challenges faced in the high-pressure experiment. Tools available in CrysAlisPro which are applicable to the high-pressure technique will be introduced and explained.

In the second part we will demonstrate the easy optical alignment of a diamond anvil cell (DAC) on a live XtaLAB Synergy-S system. We will demonstrate the software features discussed in the first part of the lecture by setting up an example data collection strategy and present processing of example dataset, including important absorption correction options.

Following completion of the lecture, attendees should: understand the steps needed to perform a high-pressure experiment on Rigaku equipment; understand the limitations of this crystallographic technique and how to deal with them with the help of CrysAlisPro/Autochem software.

Lecturer: Mathias Meyer

Host: Joe Ferrara

Class description: The CrysAlisPro (CAP) V41 release is ante portas and in this context my lecture will focus on two aspects: The use of Ewald3D and some new features in V41.

Ewald3D has been expanded in V41: Now the generated 3D voxel information can be expanded in point group symmetry to get a more complete view of the diffraction data. The new "runs filters" and "d-value filters" complement the visualization. The "runs filter" also allows for a new feature called "Ewald3D swift mode." The idea: Use the Synergy rapid data acquisition as a monitor for phase transitions. Collect repeated fast runs and ramp the temperature at an appropriate rate. The visualizer can then be used as a monitor to flip quickly through run by run to look for "sudden changes."

Highlights of the V41 include the following:

  • New supported HW:
  • CAP Robotics: automated goniometer heads and sample mounting robots.
  • Data reduction tools: near frame inspector, adjust beamstop tool, merging tool, experiment cleanup tool, naming scheme for auto experiments, multi-core zipping and auto zipping etc.
  • Support of electron diffraction in CAP.
  • New import and export tools.
  • Improved powder extraction
These points will be highlighted with their practical and theoretical relevance.

Lecturer: Florian Kleemis

Host: Joe Ferrara

Class description: Modern crystallographic measurements and data quality allow much more detailed analysis than ever before. In this lecture, we will learn how to use non-spherical atoms in Olex2 via NoSpherA2 to obtain the best possible model for your structure, including neutron-quality hydrogen atom positions and advanced property analysis and visualization. This session will demonstrate how to refine in-house data on a normal laptop to obtain the best possible model of a structure and analyze its chemical features using on-board tools.

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