Hello,
Thanks very much to all who replied with thoughts and suggestions.
The consensus was that my interpretation was not correct, and it is not
valid to stop Refmac after TLS refinement. People also felt that the RMSD
bond/angle of 0.016/1.6 was still a little high. Phenix.refine was
suggested as a complete solution, with SA and TLS in the same package.
All the best,
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]
