Hi Tim,
> The pdbe.org, for example allows to upload auxiliary files and in my opinion the
> uploading of the final .ins-file (not the .res-file!) should be made mandatory
> in the case of shelxl refinement.
>
> Since coot has now become utterly convenient even for shelxl refinement, there
> is no reason one should not deposit the .ins-file ([flame] and the PDB-file
> probably for legacy reasons [/flame]).
I was always wondering but never had a good occasion to ask (my Shelxl
knowledge is limited and may be outdated so I apology in advance if my
questions are too dummy; also I realize that I'm asking a non-CCP4
question on CCP4bb for which I apology again):
- how .ins file encodes the information about NCS groups used in
refinement (atom selection for NCS groups, restraint weights for
different groups, etc?
- how .ins file encodes the information about TLS (again, atom
selections for TLS groups, TLS matrices, etc)? Related, does it have a
concept of having TLS and other components to the total atomic
displacement parameter (ADP)?
- If I recall it correctly, to fix (=not refine) a certain parameter
(say occupancy or B-factor) in Shelxl you need to add a number 10 to it.
Is it true? IMHO, this might lead to confusion if such a file gets
deposited to PDB.
All the best!
Pavel.
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