Doing something sensible in the major software packages, both
for graphics and for other analysis of the structure, could
solve the problem for most users.
But nobody knows what other software is out there being used by
individuals or small groups. And the more remote the authors
of that software are from protein structure solution the more
likely it is that they have not/will not properly handle atoms
with zero occupancy or high B values, for example.
I am absolutely positive that there is software that does its
voodoo on ATOM/HETATM records and pays absolutely no attention
to anything beyond the x, y, z coordinates (i.e. beyond column 54).
Frances Bernstein
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On Sat, 2 Apr 2011, Jacob Keller wrote:
>> I guess I missed it in the flurry of replies to this thread over the
>> last few days, but what exactly is so terrible about keeping the atoms
>> (since you have chemical evidence from protein sequence that they are
>> there, and even if there is X-ray damage they were originally there and
>> are likely still there in a subset of the molecules), but changing
>> occupancy to zero as an acknowledgment that your data does not provide
>> evidence to support a specific atomic position for these atoms?
>
> Some users might pull up the structure, see those atoms, and think
> their positions were based on data, which they were not, and then draw
> conclusions based on them. I agree that occ=0 is tantamount to the
> suggestion you queried, however.
>
> A somewhat key question might be: across the various molecular
> visualization programs, what is the default way to handle atoms with
> occ=0? Perhaps those programs might be the best place to fix the
> problem...
>
> JPK
>
>
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> Jacob Pearson Keller
> Northwestern University
> Medical Scientist Training Program
> cel: 773.608.9185
> email: [log in to unmask]
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