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Tutorials and Examples

CRYSTALS Single Crystal Suite

Setting up Planar Restraints in Crystals

(Also a continuation of setting up Crystals to perform DLS on an Organic Structure (Cimetidine) to generate an idealised structure from powder solved co-ordinates)

The CCP14 Homepage is at http://www.ccp14.ac.uk
[Tutorials page] | [Crystals Tutorial page]
[Back to: Performing DLS on an Organic Structure in Crystals] [Back to: Performing DLS on an Inorganic Structure in Crystals]

Setting Planar Restraints

Seen end on, the below viewed ring is not planar. Given it is aromatic, this would be a decent restrant to set.

non planar ring

Select the atoms you wish to make planar and click right mouse button to bring up the various relevant options including the Planar restraint. Set a tight restraint ESD to enforce the molecule to be planar.

This is the eqivalent of adding the following line (which is what the GUI does) to the restraints list: 

PLANAR 0.010000  C(3) C(4) N(5) C(6) N(7) C(8) C(9)

Setting planar restraints

Setting planar restraints

Now Refine: 
\SFLS
REFINE
END

Or from the GUI menu, select Refinement, Least Squares

Refining with the planar restraint Refining with the planar restraint Refining with the planar restraint

To go back one refinement step you can use: 

#disk
reset 5 0 -1
end

[Tutorials page] | [Crystals Tutorial page]
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