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

Ed Pozharski epozh001 at umaryland.edu
Tue Mar 15 15:19:03 PDT 2011

On Tue, 2011-03-15 at 15:05 -0400, Zhang yu wrote:
> 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.

A little bit?  Your LLG goes from -1000 to +5000, I'd say this solves

The R-values are high because you are still missing huge part of it.  If
you try searching for the second copy, do you get any extra solutions?
Even with DNA still missing (how big is it?), I'd expect the R to be a
bit lower.  Look at the density - see if you can start placing the DNA.
Resolution is not too high though.

Based on solvent content, you have room for the second copy -
unfortunately in that case there won't be much left for DNA.

"I'd jump in myself, if I weren't so good at whistling."
                               Julian, King of Lemurs

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