[phenixbb] Only one solution in AutoMR with very negative LLG

[Zhang yu]

Yeah, the protein is huge, around 450KD. Changing the ASU content did help a
little bit. By searching two copies in ASU, I got a solution with better LLG

#+    #*     Initial LLG    Initial R  Refined LLG    Refined R Unique Tmplt
   1     1          4885.54        61.38      4885.54        61.38
YES
But the Rfactor are still high and stuck during refinement.

Regarding the possible effect of space group, I reindexed the dataset from
P2 to P21. AutoMR also gave similar solutions with high R values.



2011/3/15 Ed Pozharski <epozh001 at umaryland.edu>

> On Tue, 2011-03-15 at 11:45 -0400, Zhang yu wrote:
> > Fast Rotation Function Table: 1
> >    -------------------------------
> >    #SET        Top    (Z)      Second    (Z)       Third    (Z)
> >    1      -1129.09  32.53         ---    ---         ---    ---
> >    ---- ----------  -----  ----------  -----  ----------  -----
> >
>
> Well, your Z-score is very promising.  What size protein/DNA you have?
> The likely asu content is over a megadalton, so unless the protein is
> huge, you probably have more than one copy - this would explain bad
> initial R-values.  Patterson suggests that too.  You probably need to
> play with the estimate of asu content a bit to get rid of negative LLG.
> What happens if you run a search looking for the second copy with the
> first one in place?
>
> --
> "I'd jump in myself, if I weren't so good at whistling."
>                               Julian, King of Lemurs
>
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