On 3/29/2008 12:57 PM, Winn, MD (Martyn) wrote:
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!).
Yes, I meant ATOM+ANISOU (whole "ATOM" record, if you want).
Pavel.
