RE: [ccp4bb]: B factors

["Vondelft, Frank" <Frank.Vondelft@syrrx.com>]

***  For details on how to be removed from this list visit the  ***
***          CCP4 home page http://www.ccp4.ac.uk         ***

> > disorder) than having to believe that one atom's positional
uncertainty
> > relative to its neighbours is in the order of its bondlengths to
those
> > self-same neighbours(*), which makes for somewhat awkward chemistry.
> > Our residual Bfactors do indeed end up in that range, even when the
> > WilsonB is 50+ (and I don't think that's simply the result of the
> > default in ccp4i).
> > 
> > (*) Yes, indeed: isotropic INDIVIDUAL Bfactors...
> 
> I would have thought the value we refine as individual B-factor
> says nothing about its motion being correlated or not with that
> of its neighbors, and of course if the rms movement is around 2A
> then it must be correlated with its neighbors, or bonds would
> be breaking?

Yes of course, that's the point, but it's nice to have these
correlations modelled explicitly, as opposed to them being merely
"understood", which is why I really like TLS.  And hence, too, the
improved R-factors after TLS(typically).

phx.


----------
This message contains confidential information and is intended only for
the individual named. If you are not the named addressee you should not
disseminate, distribute or copy this e-mail. Please notify the sender
immediately by e-mail if you have received this e-mail by mistake and
delete this e-mail from your system. E-mail transmission cannot be
guaranteed to be secure or error-free as information could be
intercepted, corrupted, lost, destroyed, arrive late or incomplete, or
contain viruses. The sender therefore does not accept liability for any
errors or omissions in the contents of this message, which arise as a
result of e-mail transmission. If verification is required please
request a hard-copy version.


----------
This message contains confidential information and is intended only for
the individual named. If you are not the named addressee you should not
disseminate, distribute or copy this e-mail. Please notify the sender
immediately by e-mail if you have received this e-mail by mistake and
delete this e-mail from your system. E-mail transmission cannot be
guaranteed to be secure or error-free as information could be
intercepted, corrupted, lost, destroyed, arrive late or incomplete, or
contain viruses. The sender therefore does not accept liability for any
errors or omissions in the contents of this message, which arise as a
result of e-mail transmission. If verification is required please
request a hard-copy version.