In this case, calculating Matthews coefficients / solvent fractions for
different possible complexes will be helpful.
http://www.ccp4.ac.uk/html/matthews_coef.html
In the general case, without solving the structure I would dissolve the
crystals and run them on an SDS-PAGE gel, then silver stain t
26 and 33 tells me you are over fitting your structure
the spread is more than 5%
If there is a ligand added and it really doesn't look like a good fit i
would try work on it
(remove it and look at alternatives)
When you refine you may use NCS if you have (NCS in your structure)
If there is a bett
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