Bill (and list),
When I initially deposited the diffraction data for structure I
solved as a graduate student, I met with the same "they won't take them"
attitude regarding my experimental phasing data (full MAD/MIR data sets,
not phases). It was after some encouragement from people at the 2004
Diffraction Methods GRC that I decided to take the attitude "they bloody
will take them." After all, the PDB works for _us_, not the other way
around.
In any case, after writing a couple of very strongly worded emails,
the RCSB did, in fact, accept my experimental phasing data sets.
Although this does not in any way specifically address your attempt
to contribute phases, the mmCIF format contains both _refln.phase_meas
and _refln.phase_calc items, so there should be no reason for the fine
folk at the PDB to refuse your (very reasonable) request that they
accept phases along with the amplitudes.
Finally, for what it is worth, the EBI seemed much more willing to
accept heavy atom data sets. They did not even raise a tiny fuss about
the issue. However, if you have already contributed a structure to a
specific site (say, RCSB for instance), then you will need to take the
issue up with that site, as they are the only ones who can update the
initial deposition.
Erik Vogan, Ph.D.
Structural Biology and Computational Chemistry
Wyeth Research
200 Cambridgepark Drive, T6011E
Cambridge, MA 02140
(617) 665-5501
>>> "William Scott" <[EMAIL PROTECTED]> 12/15/2006 10:05:00 AM
>>>
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I've tried to give them phases. They won't take them. I think it
would
be really helpful to have the experimental map (or a composite-omit map
in
the case of MR). I don't think there is a way of representing the
latter
as phases, so the option to submit phases and/or map should be
available.
Peter Adrian Meyer wrote:
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>
>
>> I agree that more information to referees is desirable, & I've
often
> wanted to see the coordinates and the structure factors to check
things.
> But to follow up after publication, there are still a lot of
structures
> deposited without structure factors - why is deposition of structure
> factors not compulsory? And who can change things so that
>
> This is probably an idiot newbie question, but the vast majority of
> structures I've seen in the PDB w\ "structure factors" only have
> amplitudes. Granted, you could calculate phases from the model; but
> shouldn't a structure factor be a complex number instead of a real
number?
>
> I'd think there should be the experimental phases, or at least model
> phases with the weighting scheme the authors used for their final
maps for
> it to be called a structure factor...but evidentally I'm wrong.
>
>
> Pete
>
>
> Pete Meyer
> Fu Lab
> BMCB grad student
> Cornell University
>
>
>
>
