[phenixbb] Highly anisotropic data

Pavel Afonine pafonine at lbl.gov
Thu Oct 6 07:49:47 PDT 2016

Hi Kostya,

how complete the data set is? Missing reflections in some resolution 
zones between 2.64A and inf may be sufficient to make the effective 
resolution lower or much lower than 2.64A which would explain why the 
map does not look like what you expect.


On 10/4/16 23:47, Kogan, Konstantin wrote:
> Dear all,
> I have highly anisotropic data. I was able to solve the structure by 
> MR, and refine it with phenix.refine to Rwork/Rfree=0.28/0.31 with 
> Resolution cutoff 2.64Å and mean B values 114, which is pretty high 
> for such resolution. Though the overall structure makes sense, the 
> maps are quite featureless, no water molecules, and side-chains 
> refinement is a problem. I have tested how the data is anisotropic 
> with Diffraction Anisotropy Server 
> <https://services.mbi.ucla.edu/anisoscale/> (see attached image), 
> which shows clearly, that we don't really have data to 2.64Å in all 
> directions. Though, there are other servers/programs that can deal 
> specifically with anisotropic data e.g. STARANISO anisotropy server 
> <http://staraniso.globalphasing.org/cgi-bin/staraniso.cgi> and then 
> refine with BUSTER, I would like to know if it's possible still to use 
> Phenix with some more advance parameters to actually address the issue 
> of anisotropy and to get maximum out of the data. The space group is 
> P61 2 2, cell parameters are 73, 73, 453, 90, 90, 120 and I have high 
> multiplicity data, but no NCS.
> Thanks in advance for any input,
> Kostya

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