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


This one-day workshop will focus on computational approaches to structural modelling and analysis. In the first session, a brief reprise of fundamental concepts will be provided, with a focus on pitfalls in data acquisition and reduction that can affect subsequent data analysis and modelling. The remainder of the day will be allocated to the hand-on application of the leading software packages to the analysis of solution scatter. Herein we propose direct participation from the authors of the most prevalent software packages currently used (e.g. ATSAS, SIBYLS, CCP-SAS, FoXs and IMP). Authors will present their software, including the basis for the algorithms employed, and further deliver guided hands-on tutorials for workshop participants. This approach will introduce and train participants on the appropriate application of these tools, including experimental design, model preparation, comparison of structural models using both SAS and complementary information, validation, and most importantly the limitations of interpretation with regards to the biological conclusions that can be made.


The workshop format will include lectures, and a selection of hands-on practical exercises.Students will be expected to bring laptops with appropriate pre-installed software as necessary.Prior to the workshop, a website will be made available containing installation instructions and software for each tutorial.The proposed website will be located at http://www.smallanglescattering.org/ACABioSAS/


Tentative Program Schedule


Basic Theory and Methods Joint Session 8:00 am - 9:30am


- Introduction:what is SAS data good for? (short)

- Theory Essentials: How to get your scattering profiles

- SAXS and SANS: common pitfalls, how to ensure the data is suitable for modelling

- Cross Checks and Validation

9:30 AM - 10:00 AM                Coffee Break


Software Application and Tutorial Session 10 am - 7pm


10:00 AM - 11:30 AM          AT SAS lectures and guided tutorial

11:30 AM - 12:30 PM          Lunch and Discussions (vendor presentations in the form of 'lunch and learn')

12:30 PM - 2:00 PM            IMP Lectures and Guided Tutorial

 2:30 PM - 3:00 PM             Coffee Break

 3:00 PM - 4:30 PM             SIBYLS lectures and guided tutorial

 4:30 PM - 6:00 PM             CCP-SAS lectures and guided tutorial

 6:00 PM - 7:00 PM             Discussion


Pre-registration is mandatory. The fee to attend is:

Student (undergrad, grad or postdoctoral) - $140

Corporate - $275

Non corporate or non student - $140

Lunch will be included.



Kushol Gupta

Research Associate

Dept. of Biochemistry and Biophysics

Perelman School of Medicine

University of Pennsylvania

242 Anatomy-Chemistry Building

Philadelphia P.A. 19104 U.S.A.

[email protected]


Adam Round

Beamline scientist ESRF BM29

Staff scientist EMBL Grenoble outstation

71 avenue des Martyrs

CS 90181

38042 Grenoble Cedex 9


[email protected]