ANISOU records imply that individual anisotropic B-factors were refined.
This will cause problems when you try to redo the final refinement: you add
loads of parameters all of a sudden. Using ANISOU records may give you more
reliable information about the B-factors, but not about the refinement.
Cheers,
Robbie Joosten
From: "Winn, MD (Martyn)" <[EMAIL PROTECTED]>
Sent: Saturday, March 29, 2008 20:57
To: <CCP4BB@JISCMAIL.AC.UK>
Subject: Re: [ccp4bb] [phenixbb] Rant: B vs TLS, anisou, and PDB headers
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
