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
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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