Hi,all:
I want to tidy up waters to finish a structure and I have a few concerns so
far.
How do I decide if a peak correspond to a water, not something else, like
an ion such as Mg2+?
How do I decide if a water is decent enough to be kept?Any hard criteria
in this case?Forming hydrogen bonds is definitely one, any other?
Sometimes, I'll have big unmodelled bulbs, which is too big to be waters
but they're not like any precipitant or ligand that might be present in the
solutions?How do I model these bulbs?
Many thanks!
Mike
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