[phenixbb] molecular replacement keeping hetatms?

Tim Gruene tg at shelx.uni-ac.gwdg.de
Tue May 27 00:29:44 PDT 2014


unless the water molecules are crucial for the MR solution, you could
carry out 'normal' MR and then superpose the original structure onto the
solution to also transfer the water molecules.


On 05/27/2014 03:50 AM, Murpholino Peligro wrote:
> Can I do molecular replacement with phenix/phaser, keeping all the waters
> from the first model from the first data set?
> From here (
> http://www.phaser.cimr.cam.ac.uk/index.php/Molecular_Replacement#WATER), I
> should change all the HOH labels to something like WWW. Then I guess that I
> should put HOH labels again in the solution model, for the following
> refinement in  phenix.refine.
> Is that it?...
> Any suggestions?
> thanks again!
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Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen


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