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Hi Pavel,
surely technically you are right. Practically I would like to see the
face when you next hand over a set of structure factors to a
pharmaceutist or biologist with the words "please go ahead, design
your drug" ;-)
Best,
Tim
On 05/21/2014 04:47 PM, Pavel Afonine wrote:
> the R-factor is a complicated thing that depends on things like
>> weighting factors and solvent model - several things that are
>> not part of your model and that need to be adjusted by the
>> refinement program during refinement.
>>
>
> I think a more accurate is "are not part of your ATOMIC model".
> Bulk-solvent contribution may account from 10 to 90% of unit cell
> content. The fact that you don't stick it into your PDB file does
> not mean it's not part of your model. Moreover, if you deposit
> Fmodel - the total model structure factors Fmodel =
> scale*(Fcalc_atoms + Fbulk_solvent + Fother), then they are your
> model representation in reciprocal space, and in fact, are more
> complete source of information than a bunch of points in a PDB
> file.
>
> Pavel
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
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