[sharp-discuss] residual maps

[Gregory Bowman]

Hi,

I have a question about residual maps. I have a low resolution  
(3.5-4A) 2-wavelength SeMet dataset, and am refining the position/B/ 
occupancy for the 21 Se atoms. All of the Se atoms are basically  
correct and give pretty good phases (FOM ~0.45) and reasonable  
backbone density. What is a bit confusing is that the residual map  
for the anomalous peak data gives positive density (>5 sigma) on some  
atoms, whereas the anomalous high-remote data give negative density  
at some of the same atoms. This occurs on five of the 21 atoms (for  
some of these the remote maps show positive density and the peak  
negative), and the other 16 atoms are mostly OK. I'd appreciate any  
suggestions on how I might be able to further improve the HA model.

Thanks,
Greg





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