[phenixbb] Highly anisotropic data

[Christian Roth]

Hi Kostya,

I have seen worse data than that, which are ususally treated quite well 
within phenix using standard parameters. With a resolution of about 2.7 
Ang. I wouldn't expect to see waters and also just well ordered side 
chains, whereas more flexible ones just give some "bumps"  pointing away 
from the main chain density. Though without a picture or something else 
it is difficult to say if your maps are really unusually bad.

Cheers

Christian


Am 05.10.2016 um 07:47 schrieb Kogan, Konstantin:
>
> 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
> -- 
> Konstantin (Kostya) Kogan
> Postdoctoral researcher
> Pekka Lappalainen's Lab
> Institute of Biotechnology
> University of Helsinki
> Helsinki, Finland
> Mobile: +358-(0)45-8994342
>
>
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