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CCP14

Tutorials and Examples

CRYSTALS Single Crystal Suite

Fobs Fourier Map of an Organic Structure using Crystals

The CCP14 Homepage is at http://www.ccp14.ac.uk

[Tutorials page] | [Crystals Tutorial page]


Run Crystals, select File, Open Datafile and go to the directory where the Structure has been refined in a previous Crystals session. (you can also browse around via the Windows explorer and double click on the crfilev2.dsc file)

Opening an existing refined structure in Crystals


Use [SHIFT] [LEFT-MOUSE-KEY] to zoom up on the structural area of interest.

Zooming up on the structural area of interest


Use the mouse and [LEFT-MOUSE-KEY] to sellect that three atoms that define the slant plane. When at atom is selected, it will change colour.

Selecting the atoms that define the Slant Plane


Put the mouse cursor on one of the selected atoms, click [RIGHT-MOUSE-KEY] and select Slant Plane Fourier which brings up an options box. To optimise and get a best view, you might find a "section width" of 8 Angstrom and computing an extra 4 sections each side would be good. Normally this would probably be determined from experience/trial and error. Then press OK to continue.

Creating the Slant Plane Fourier Map

Options box for creating the Slant Plane Fourier Map


Optimise the 3D contour levels via the slide bars and examine the structure using the mouse to rotate the structure around.

Resulting Fourier Map in Marching Cubes for Windows


[Tutorials page] | [Crystals Tutorial page]

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