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knowledge is limited and may be outdated so I apology in advance if my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.
