[phenixbb] Bulk solvent correction
lindema2 at staff.uni-marburg.de
Thu Mar 31 07:27:51 PDT 2011
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.
Marbacher Weg 6
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