Hi Pavel,
Am 16.09.10 17:56, schrieb Pavel Afonine:
Hi Dirk,
so, wouldn't be the deposition of the final model's Fcalc, Phic (and
their weights) along with the final coordinates be the best solution?
The final Fcalc are our best model and can be used to reproduce the
final statistics
Dirk,
- Imagine a (not very uncommon, unfortunately) situation when someone
obtains the final model and Fcalc, and then, right before the PDB
deposition does a final check in Coot, and moves/removes a few atoms
(a few waters, or instance) here and there. Or may be does a
real-space fit of a
As a relatively inexperienced scientist, I find this discussion
fascinating.
I wonder if NMR and EM people are also worried about depositing enough
modeled info to allow back calculation of data.
Regarding the original discussion of whether to deposit riding
hydrogens used in the
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Very interesting discussion. I wonder if the inexperienced user of PDB really
exists? I don't know anyone off-hand who would really make use of information
from hydrogen positions but not understand the issues. Although I hear they
have been sighted in the Everglades
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On 09:50 Tue 14 Sep , Dirk Kostrewa wrote:
I would spend some time in improving the search model, first. If there
are more than one possible search molecules in the PDB, I usually do a
structural alignment (ssm superposition) to get an idea about the
flexibility of the search molecules.
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Description: MS-Word document
