> 2) All you need to reproduce the R-factors are the ATOM records and > structure factor formula (and not ATOM records, PDB header with TLS > records that sometimes may be lost or manipulated and specific > converting programs to add TLS contribution). Also note, that not all > programs extract TLS information from PDB header to compute R-factors, > but ALL programs can read ATOM records.
As you have stated this, it is not true. The big plus with TLS is that it models anisotropic displacements, which are not described in ATOM lines. You would need to include the (derived) ANISOU lines to reproduce R-factors. I bring this up again, because I feel undue respect is given to the total B factor (I have heard it called the "true" B factor - I have no idea what kind of truth that is!). Anyway, these are all different representations of the same thing, and should work equally well so long as you know which you are using. The scariest thing from the last thread was that our attempt to document it with a REMARK 3 line is being stripped by the RCSB. Cheers Martyn
