[phenixbb] [ccp4bb] Deposition of riding H

Pavel Afonine pafonine at lbl.gov
Wed Sep 15 10:37:44 PDT 2010

  Dear Felix,

> Shortly Shelxl knows crystallography best.

I have no doubts about this. May questions were, though:

>> - 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.


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