[sharp-discuss] Isomorphous residual map weirdness.

Francis E Reyes Francis.Reyes at Colorado.EDU
Wed Aug 31 07:09:36 CEST 2011


I'm calculating LLG maps using a molecular replacement model to refine my sites and calculate an LLG. I've got this weirdness in the isomorphous residual 

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The four blue atoms are modeled as individual W atoms of a W cluster (detected and placed by the analyse LLG function of sharp).  (The purple is the density modified map from the model phases, this appears to be a cleft between two molecules, where a cluster could bind). 

I'm pretty sure of f' and f'' (as they were calculated from a fluorescence scan and the data was collected at the suggested inflection point). They are not being refined in this particular SHARP run. 

The B-factors are limiting out at 300 for these atoms. The occupancies are equal for them (about 0.6). 

It would appear that this should be the entire cluster? 

It seems that analyse LLG is placing individual heavy atoms of the cluster ? 


How should I model it with SPHCLUSTER? remove the individually placed atoms and place a single W atom in the middle (?)  and trigger SPHCLUSTER in SHARP?

Thanks! 

F




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Francis E. Reyes M.Sc.
215 UCB
University of Colorado at Boulder







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