PROGRAMME

Pre-Conference Workshops

Pre-Conference Workshops
Pre-Conference Workshops2019-11-21T21:51:30+08:00

Pre-Conference Workshops

This workshop will focus on data processing, structure solution, refinement and validation of macromolecular crystallography data using various software in the CCP4 program suite. This will be conducted by Dr. Charles Ballard – Biotechnology and Biological Sciences Research Council (BBSRC) and Scientific & Technology Facilities Council, UK and his team members.

Duration: Two-day workshop on 15 and 16 December 2019

Available number of seats: 50

Olex-2 is a very popular small molecule data processing, structure solution and refinement package nowadays used routinely by small molecule crystallographers. Dr. Horst Puschmann of OlexSys, UK will be conducting this workshop. This will include Structure Solution, Structure Refinement & Model Building, Restraints & Constraints, Working with Disordered Structures, Making pictures, CIF file generation in Olex-2, Finishing Structures for Publication.

https://docs.google.com/document/d/1h2IgMI_E5TsTlPgp0cktS7JdQEG5e6GnuwOQYN-EUgs/edit?usp=sharing

You need to install this program before attending this workshop. For more information, please visit the following URL: http://www.olexsys.org/News/olex2-at-the-asca-2019-in-singapore

Duration: Two-day workshop on 15 and 16 December 2019

Available number of seats: 50

It is the aim of this intensive course to impart the Rietveld method in theory and practice. Using selected examples, the entire process from profile fitting to crystal structure determination and refinement will be explained.

The first part of the workshop is designed as a general hands-on session covering:

  • Basics of powder diffraction and Rietveld Refinement
  • Sample preparation and measurement strategies
  • Indexing algorithms
  • Whole Powder Pattern-Fitting (WPPF), fundamental parameters (FP), complex reflection profiles
  • Determination of the Instrument Resolution Function (IRF) for powder diffractometers
  • Angular and intensity correction factors
  • Isotropic microstructural parameters

The second part is designed more as a demonstration session with the possibility for advanced participants to run the examples on their own laptops simultaneously:

  • Developing a starting model for crystal structure determination
  • Penalty-functions, constraints, restraints
  • Rigid Bodies (RB) (flexible polyhedra, molecules, z-matrices)
  • Strategies for structure determination, global optimization in direct space, Charge-Flipping (CF)
  • Difference-Fourier-analysis in combination with Rietveld refinement
  • Anisotropic microstructural parameters
  • Quantitative Phase Analysis (QPA) with the Rietveld method
  • Different methods for quantifying the amorphous content
  • Symmetry and rotation modes as alternative ways of describing crystal structures
  • Local and global optimization of stacking faulted superstructures
  • Local and global optimization of the Pair-Distribution-Function (PDF)

All exercises and presentations will be given to the participants up front. A contemporary laptop (Windows 7, 8, or 10) with administrator rights is necessary. The necessary demo license of Topas 6.0 will be supplied using WiFi. If you have your own license dongle, please bring along. All programs and course material need to be downloaded and installed before the course. Installation instructions will be sent in due time.

The entire course is based on our new textbook:

Dinnebier, Robert E., Leineweber, Andreas, Evans, John S.O.

Rietveld Refinement – Practical Powder Diffraction Pattern Analysis using TOPAS

De Gruyter, 2018, 331 pages.

Duration: Two-day workshop on 15 and 16 December 2019

Available number of seats: 50

This workshop will introduce you to the Cambridge Structural Database (CSD) and is designed to demonstrate how you can use small molecule structural data in your research and teaching. It will demonstrate the value of 1 million crystal structures in the CSD and how you can search, visualize and analyse this wealth of structural data using our associated software. It is intended for beginner and advanced users alike.

We will explore our online tools for depositing and accessing data, as well as some of our more advanced components that allow you to search, analyse and generate insights from structural data.

Part One:

The first half of the workshop will focus on an introduction to the CSD, CSD software, data deposition and structure visualisations and will include the following:

  • Data validation and deposition including online deposition tools and enCIFer
  • Data visualisation using Mercury
  • Latest developments in CSD Enterprise

Part Two:

The second half of this workshop will involve training on Crystal Engineering applications of the CSD, and associated software, with real case studies including the following:

  • Conformational analysis using Mogul Geometry Check
  • Structural analysis using Full Interaction Maps
  • Polymorph assessment using Hydrogen Bond Propensity

For more information, please kindly contact Dr. Lucy White.

Duration: Half-a-day on 17 December 2019 (09:00 – 13:00)

Available number of seats: 50

For more information, please visit here.

For the locations of workshop venues, please see the NUS Kent Ridge Campus map. The walk-in registration booths, coffee break and lunch sessions will be found outside these venues.

You may register for the workshops via the registration site.

Workshop Overview

08:00 – 09:00 (Faculty of Science)
Workshops Registration
CCP 4 Olex-2 TOPAS
09:00 – 10:30 Data processing with Dials
Dr Nick Devenish
Set-up & Introduction to OLEX2
Dr Horst Puschmann
Basics of X-ray Powder Diffraction
Prof. Dinnebier
10:30 – 11:00 Coffee Break
11:00 – 12:30 Data processing with Dials
Dr Nick Devenish
Advanced Topics of OLEX2
Dr Horst Puschmann
MS and IRF
Prof. Dinnebier and Dr. Kern
12:30 – 14:00 Lunch
14:00 – 15:30 Introduction to CCP4 and Macromolecular Phasing in CCP4
Dr C. Ballard and Dr E. Krissinel
Modelling of Disorders
Dr Horst Puschmann
Global Optimization
Dr. Kern and Dr. Bette
15:30 – 16:00 Coffee Break
16:00 – 17:30 Introduction to CCP4 and Macromolecular Phasing in CCP4
Dr C. Ballard and Dr E. Krissinel
Q/A and Tutorials
Dr Horst Puschmann
Penalties and Constraints
Prof. Dinnebier and Dr. Bette
08:00 – 09:00 (Faculty of Science)
Workshops Registration
CCP 4 Olex-2 TOPAS
09:00 – 10:30 Model building using Buccaneer/ Coot
Dr Paul Emsley
Solvent Masking & H atom Placement
Dr Horst Puschmann
Quantitative Phase Analysis
Dr. Kern
10:30 – 11:00 Coffee Break
11:00 – 12:30 Model building using Buccaneer/ Coot
Dr Paul Emsley
Generating Publication Materials
Dr Horst Puschmann
Stacking Faults
Dr. Bette
12:30 – 14:00 Lunch
14:00 – 15:30 Refinement and restraints in X-ray and high resolution Cryo-EM
Dr Rob Nichols
Putting it All Together – Difficult Examples
Dr Horst Puschmann
Symmetry Modes
Prof. Dinnebier and Dr. Kern
15:30 – 16:00 Coffee Break
16:00 – 17:30 Refinement and restraints in X-ray and high resolution Cryo-EM
Dr Rob Nichols
Summary, Reviews & Q/A
Dr Horst Puschmann
Total Scattering
Prof. Dinnebier and Dr. Bette
08:00 – 09:00 (Faculty of Science)
Workshops Registration
CSD
09:00 – 10:30 Part 1: Introduction to the CSD, CSD software, Data deposition and Structure Visualisations
Dr Suzanna Ward
10:30 – 11:00 Coffee Break
11:00 – 12:30 Part 2: Training on Crystal Engineering applications of the CSD, and associated software, with real case studies
Dr Suzanna Ward
12:30 – 13:30 Lunch

Programme is subject to changes.