Hello,
The first kind replies have reminded me that I should have included
information on the Refmac weighting term - it's set at 0.1, and the RMSD
bonds/angles is 0.016/1.6 after Refmac co-ordinate refinement. So I'm
assuming that is not the problem. And I made sure to keep the same Rfree
set.
Thanks again,
Nick
--On 28 March 2007 16:34 +0100 "NM Burton, Biochemistry"
<[EMAIL PROTECTED]> wrote:
Hello,
I've refined a structure with CNS to Rwork/free=0.226/0.273. I switched
to Refmac5.2 to take advantage of TLS refinement and set up a run with 10
cycles of TLS refinement (groups as suggested by the TLSMD server)
followed by 10 cycles of restrained co-ordinate refinement. After the
TLS cycles the model was improved (Rwork/free=0.222/0.241), however
during co-ordinate refinement Rfree refined up (final
Rwork/free=0.197/0.264). My understanding would be that the TLS
refinement is modelling the ADPs most accurately, but that Refmac's
co-ordinate refinement is over-fitting slightly. Would this seem
correct? And if so, is it valid to run Refmac with no cycles of
co-ordinate refinement and take the resulting model as the final
structure?
Thanks very much,
Nick
----------------------
NM Burton, Biochemistry
[EMAIL PROTECTED]
----------------------
NM Burton, Biochemistry
[EMAIL PROTECTED]
