[phenixbb] Bulk solvent correction

[Ina Lindemann]

Hi,

I am refining two crystal structures of the same protein wtih four  
domains and 687 amino acids.

These are the last lines form my log-files after several model  
building steps - protein altogether fits quite well into the density.  
But I am confused about these logfiles:

1.Why is there such a big difference between R values with and without  
bulk solvent correction and anisotropic scale?

Start R-work = 0.3765, R-free = 0.5498 (no bulk solvent and anisotropic scale)
Final R-work = 0.3733, R-free = 0.5509 (no bulk solvent and anisotropic scale)

Start R-work = 0.2356, R-free = 0.2962
Final R-work = 0.2250, R-free = 0.2939

2. (the other structure) Why does the R value without bulk solvent and  
anisotropic scale decrease so much but with it remains stable?

Start R-work = 0.2182, R-free = 0.2856 (no bulk solvent and anisotropic scale)
Final R-work = 0.4054, R-free = 0.4223 (no bulk solvent and anisotropic scale)

Start R-work = 0.2157, R-free = 0.2827
Final R-work = 0.2147, R-free = 0.2816

I would be very pleased about any helpful comments.

Ina




Ina Lindemann
Philipps-Universität Marburg
Pharmazeutische Chemie
AG Klebe
Marbacher Weg 6
35032 Marburg
Tel.: 06421/2825908