[buster-discuss] Twin refinement - (im)possible in BUSTER??

[BUSTER Developers]

Dear Jose,

On Fri, Mar 25, 2022 at 08:38:16AM +0000, Jose Artur Brito wrote:
> Dear All,
> I am refining a perfectly twinned structure at 2.22 A with twin
> operator "-k,-h,-l" in P 21 21 21 (data were initially processed in
> P 41 21 2 which then prompted for twining).
> 
> The MR solution was marginal but I could proceed with model building
> and refinement; model is almost 95 % built and refined and R/Rfree
> are at 22.0%/25.4%. However, I still have quite a few loops and
> ligands that I want to build, namely a sirohydrochlorin and a
> syrohaem.
> 
> I have been refining with REFMAC, but I would like to try BUSTER,
> namely using the "-L" flag to "flood" the map with waters trying to
> "bring up" the most out of the missing electron densities for those
> moieties.
> 
> My question is: does BUSTER copes with twin refinement? Can I
> specify the twin operator in the command line?

no, that is not possible. A twin refinement capability has not yet been 
implemented in BUSTER.


Best regards,

ClAuS (for BUSTER Developers)