Events |
 |
Overview | Science | Team members | Ext.users | Publications | Software | Events | Positions | Contact | Local
Events |
|
School in
TotalCryst is
a
universal methodology for crystallographic structure solution and refinements
of arbitrary polycrystals and powders. The method determines the molecular
arrangement within each grain. It applies to simple inorganic structures as well
as to large macromolecules and it attempts to probe grains on all scales from
100 nm to 1 mm.
|
Small molecules
Structural solution
and refine-
ment of
multi-crystals.
As an example
Cu(C2O2H3)2:H2O was
refined based on a
sample comprising > 70 grains. The quality of the structure solution is
similar to single crystal work and clearly superior to powder
diffraction
Vaughan et al. Z. Krist. (2004) 219, 813-825
|
Materials science 3D maps of grains and 3D movies of dynamics
Maps of the
crystallographic
orientation and
stresses of
polycrystals
comprising
>2000 grains have
been made.
The acquisition rate
is sufficiently fast to enable in situ studies during e.g. coarsening or
deformation.
Schmidt
et al.,Scripta Mat. (2008)
59, 491-494
|
|
Structural biology
Biological
crystallography with multiple crystals and micro crystals.
Data collected from
multiple single crystals simultaneously mounted on a single nylon fibre
loop will be analysed. Approaches from both structure determination. Methods to alleviate the effects of radiation
damage on micro
crystals will be addressed.
Garman and McSweeney, J
Synchrotron Rad.(2007) 14,
1-3 |
FABLE Software
FABLE is a
collection of open-source software for TotalCryst applications,
including data handling, visualisation and simulation. (http://fable.wiki.sourceforge.net) |
The
3-day School aims at explaining the TotalCryst methods and demonstrating the
FABLE package. There is an option to work on personal data, provided contact is
made to organizers beforehand.
Participants:
Students (ECTS points given), users, software developers and beamline scientists
working in the fields of chemistry, crystallography, pharmaceutical science,
materials science, geology….
Organizers:
Elspeth Garman, Simone Techert, Jonathan Wright, Gavin Vaughan, Andy
Goetz, Michal Dusek, Vaclav Petricek, Søren Schmidt, Henning Osholm Sørensen,
Henning Friis Poulsen
Registration and further information can be found here
Sponsors:
EU 6th Framework program, ESRF, Danish National Research
Foundation
