CCP14
Tutorials and Examples
Louis Farrugia's WinGX Single Crystal Suite
Generating a Slant Plane Fourier Electron Density Contour Map
The CCP14 Homepage is at http://www.ccp14.ac.uk
Play an Fobs GIF ANIMATION emulating the WinGX Contour movie Facility - 112kB
The Fourier Map generator and Viewer in WinGX is one of the main
Killer Applications of this software suite in allowing powerful
routine aid in structure solution and quality checking of the
structure. (It should be noted that software such as
Sir97, EXPO, GSAS and Platon also generate
Fourier Contour Maps, but WinGX (and Platon?) is potentially
the most accessible and convenient for
non-Shelx generated structures to use) While optimised for
working with Shelx, any application that can generate a
Shelx *.ins structure file and a *.fcf (H K L Fobs, Fcalc) file
can make use of this Fourier Viewing feature. Shelx generates
an FCF file when using the LIST 3 command. WinGX generates
the entire MAP file (which takes longer) but then allows people to
quickly browse through the map, and also use its ANIMATE function
to automatically scroll through the slices.
Due to the present lack of good publically distributable (published)
examples (such as showing disorder or looking at finding templates in
zeolites), the following example is taken from Marcus Bond's
website of example datasets [Home |
CCP14 Web Mirror].
In this case, the ladd5c structure.
Before starting out, you would normally do a
cycle of refinement with Shelx93 or Shexl97
using the LIST 3 command to generate a Shelx FCF file
which is then used by the Fourier Map Generator.
- Run WinGX to bring up the following Menu Bar
- Confirming that you have generated an FCF file in Shelx using
the LIST 3 command (or supplied an equivalent file), go into the
MAPS, FOURIER MAP option via the top menu.
- Click on the browse button and select the 3 atoms
that you wish to use to define the slant plane.
- Click on the browse button and select the 3 atoms
that you wish to use to define the slant plane.
-
- Define what type of map you want (in this case an Fobs,
Z projection)
and select the range in Anstrom that you wish the map
to cover.
- Now press the OK button to generate the map file.
This may take a while as WinGX is generating the entire map;
but it will be fast on viewing later on.
- To View the Map, select, MAPS, FOURIER MAP
- Using the menus, you can label the atoms of internet, change
the desnity of the contours and the colour scheme. You can also
Edit Copy to the clipboard or print out a hardcopy at any time.
- You can go up in slices or play a movie of the Contour program
automatically going up the slices.
Play an Fobs GIF ANIMATION emulating the WinGX Contour movie Facility - 112kB