On Friday, 04 April, 2014 10:44:18 Nat Echols wrote:
> On Fri, Apr 4, 2014 at 10:39 AM, Alastair Fyfe <[log in to unmask]> wrote:
>
> > Reconstructing the refinement may be necessary in some cases but there
> > are other applications (pdb-wide map statistics, development of map
> > analysis tools, quick model vs map checks) where access to the depositor's
> > final map would be sufficient.
>
> I think these kinds of bulk analyses will be less effective if the maps are
> not calculated consistently. For instance, the question of how to handle
> missing reflections can make a big difference.
>
> Perhaps the coefficients are in fact included in many of the available
> > mmCIF files? I should check..
> >
>
> No, because most of those mmCIF files were probably converted from MTZ
> format by the deposition server(s).
I think depositing map coefficients is the wrong way to go.
Better to deposit the Fcalc along with the Fobs (or Iobs as you prefer)
and people can make maps using whatever set of coefficients they want.
Last time I checked a random sample of PDB entries, about half of
them provided Fcalc. I think it should be added to the "mandatory"
category of deposition information.
Ethan
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