Hi Alex,
I am not sure about the possibility to search for a cluster in ShelX.
However if not you can search for your cluster with the appropriate
cluster model using Molrep and your DANO signal.
The details can be found in the mentioned paper. Depending on the
resolution it might work.
Localization and orientation of heavy-atom cluster compounds in protein
crystals using molecular replacement
Acta Crystallogr D Biol Crystallogr. 2013 Feb;69(Pt 2):284-97. doi:
10.1107/S0907444912046008. Epub 2013 Jan 19.
Cheers
Christian
Am 30.08.2014 18:49, schrieb Alexander Kintzer:
Hello All,
I am trying to locate heavy atoms in low resolution SAD/MAD data using
Shelx. I can locate individual atoms, but they have low occupancy and
the resulting maps are relatively uninterpretable even after density
modification, autotracing, refinement, etc. The heavy atoms are part of
cluster compounds so I was thinking of do a search for the cluster to
increase the S/N. Is this possible in Shelx?
Any pointers would be much appreciated!
Best,
Alex
