Wednesday, 11 January 2012

Real space refinement in coot

From: Dean Derbyshire

Anyone know how to minimize the domination of heavy atoms during RSR in coot.  The density from my zincs causes the coordinating His residues to collapse onto the metal ion when I try RSR.

Cheers in advance

Dean

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From: Debreczeni, Judit

Go to

Extensions->Maps->Mask map by atom selection

to mask the map out around the zincs (set the map of interest as the
refinement map, select the model containing the Zns and the atom
selection string for them), which will generate a map with holes at the
Zn positions, then use the resulting map in refinement.

JED.


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