Five workshops will be held on FRIDAY, JULY 22, in Denver, Colorado.

Pre-registration is MANDATORY and should be indicated on your registration form.

The cost for each workshop is separate from the meeting registration fee.



WK.01 - The CSD Python API: A Foundation for Innovation

The Cambridge Structural Database (CSD) is the world's repository for small molecule organic and metal-organic crystal structures. As such, this chemically diverse database of more than 800,000 structures is a highly valuable resource for structural chemistry research and education. The Cambridge Crystallographic Data Centre (CCDC) not only distribute the CSD but also provide a comprehensive set of software tools that enable the valuable structural data to be searched, analysed, visualised and explored. 

This workshop will introduce attendees to the CSD Python API - a new platform providing programmatic access to the complete range of CSD data and functionality. The CSD Python API enables scientists to perform crystallographic and chemical data analysis through tailored scripts from within the Mercury interface, on the command-line or even through 3rd party software. The CSD Python API can also provide an excellent educational platform to engage undergraduates with Chemistry and Computing. cont.


WK.02  Computational Approaches to the Structural Modelling of Biological Macromolecules using Small-Angle Scattering

The small-angle x-ray and neutron scattering (SAXS andSANS) approaches have experienced dramatic growth within the structural biology community over the past 15 years, in large part due to major advances in software algorithms for the modelling and analysis of solution scattering data. Alone, the approach provides a reliable determination of model-independent properties of biological macromolecules, and additionally a rigorous method to test existing structural models. When integrated with other methods for joint refinement, including de novo structural models from X-ray crystallography, NMR, and cryo-EM, invaluable insights into solution behaviour and architecture are gained. Those new to the SAS approach are presented with a growing numbers of software packages for the analysis and modelling of data. However,many introductory workshops, like those provided at the 2013 and 2015 ACA meetings and at many synchrotron facilities only provide very rudimentary introductions to the application of these different packages, in favor of the presentation of more fundamental concepts. cont.


WK.03  Serial Crystallography Data Analysis with Cheetah and CrystFEL: Concepts and Tutorials

X-ray free electron lasers (XFELs) have enabled biomolecular nano- and micro-crystallography at ambient temperatures by using extremely brief X-ray pulses (each only a few tens of femtoseconds) to outrun radiation damage, which is an inherent problem in bio-imaging techniques. The X-ray pulses used in this "diffract and destroy" mode are so intense that only a single shapshot diffraction pattern is obtained from a crystal before it is destroyed (after a useful image has been acquired). The crystal supply must thus be replenished continuously, in a serial manner, and the detector read out after each shot.

     There has been rapid progress in the field of serial femtosecond crystallography (SFX) since the first SFX experiments in 2009 at the Linear Coherent Light Source (LCLS) at SLAC National Laboratory, the world's first hard X-ray free electron laser. SFX has enabled room-temperature, high resolution structure determination from micron and submicron-sized soluble and membrane protein crystals (with large unit cells). Highlights in SFX include (a) high resolution structures from (extracted) in vivo grown crystals, (b) time-resolved pump probe SFX of crystals of large light-sensitive membrane proteins (Photosystem II and the Photosystem I-ferredoxin complex) and ultrafast dynamics probed by TR SFX of photoactive yellow protein at atomic resolution, (c) fixed-target SFX showing diffraction to 7 Å resolution from 2D membrane protein crystals and 2.5 Å from 3D protein microcrystals; and (d) new structural details from G-protein coupled receptors (GPCRs), grown and delivered to the pulsed X-ray beam in their growth medium, lipidic cubic phase (LCP). cont.


WK.04 Magnetic Structure Analysis by Unpolarized Neutron Diffraction Techniques

 Neutron scattering is a state-of-the-art technique that allows the investigation of a broad range of fundamental properties in various research areas. The fact that neutrons possesses a magnetic moment, has led to neutron scattering being recognized as the most direct and versatile of techniques for probing the magnetic ordering of materials. Despite the growing demands to study an ever-increasing array of interesting magnetic materials, the magnetic structure determination continues to have the reputation of being the domain of neutron scattering experts working at various facilities. The main objective of organizing this workshop is to make magnetic neutron scattering more accessible for the wider scientific community. The workshop is intended for graduate students, post-docs or scientists who have some basic knowledge of crystallography and wishing to extend or strengthen their expertise in solving magnetic structures. The workshop is anticipated to be a full day event and to include lectures and hand-on exercises that will introduce the participants to the key concepts and approaches of magnetic structure determination. cont.


WK.05  SHELX Workshop

Part A:  Small Molecular and Solid State Chemistry - morning session

Part B:  Macromolecules - afternoon session


SHELX is a set of programs for the determination of small (SM) and macromolecular (MM) crystal structures by single crystal X-ray and neutron diffraction. These stand-alone executables require NO libraries, extra files or environment variables. They are compatible with all modern versions of Linux, Windows and MacOSX, and are free for academic use. For-profit users are expected to pay a licence fee that covers development and support for all users.

The programs may be called from a GUI such as shelXle, Olex2, Oscail or WinGX (SM refinement) or hkl2map (MM phasing), or from a command line in a terminal window (for Windows, this is called Command Prompt and may be found in Accessories). Several of the programs output an instruction summary if called without a filename. SHELX-2015 contains the following programs: cont.