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Dear Yuan,
you might first try Zanuda (in ccp4) to check for your correct space
group. If it confirms twinning, you might want to check the result of
switching on 'twin refinement' in refmac5, also available through
ccp4i by one mouse-click.
Best,
Tim
On 02/26/2013 04:06 AM, Yuan SHANG wrote:
> Dear all, currently, I have a data set scaled in P22121 which
> containing a PST of (0.5,0.5,0.111). The structure were
> successfully solved by molecular replacement. However, the R free
> factors remained as high as ~33% in the refinement. I search the
> literature and found that it was common to have such high R free
> factors in case of PST (Felix F.Vajdos,etc.,protein
> science,1997;Arthur H.Robbins,etc.,Acta D,2010;Florence
> Poy,etc,NSMB,2001;Cory L.Brooks etc,Acta D,2008;). In the 2001 NSMB
> paper( doi:10.1038/nsb720), the authors split the dataset into
> 'weak,medium and strong' reflections, and showed good refinement
> statistcs in the 'medium reflection dataset'. Although I had good
> electron density maps to show my solution is correct. To further
> convince the reviewers, I also want to split my data set into such
> sub-datasets according to the symmetry. Did anyone know how to
> split the data set in this case?
>
> Best regards, Yuan
>
- --
- --
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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