Print

Print


*Dear all,*

*I have collected a good quality dataset of a protein with 64% of solvent
in P 2 21 21 space group at 1.7A resolution with good statistical
parameters (values for last shell: Rmerge=0.202; I/Isig.=4.4; Complet.=93%
Redun.=2.4, the overall values are better than last shell). The structure
solution with molecular replacement goes well, the map quality at the
protein chain is very good, but in the final of refinement, after addition
of a lot of waters and other solvent molecules, TLS refinement, etc. ...
the Rfree is a quite high yet, considering this resolution (1.77A).(Rfree=
0.29966 and Rfactor= 0.25534). Moreover, I reprocess the data in a lower
symmetry space group (P21), but I got the same problem, and I tried all
possible space groups for P222, but with other screw axis I can not even
solve the structure.*

*A strange thing in the structure are the large solvent channels with a lot
of electron density positive peaks!? I usually did not see too many peaks
in the solvent channel like this. This peaks are the only reason for these
high R's in refinement that I can find. But, why are there too many peaks
in the solvent channel???*

*I put a .pdf file (ccp4bb_maps.pdf) with some more information and map
figures in this link: https://dl.dropbox.com/u/16221126/ccp4bb_maps.pdf*

*
*

*Do someone have an explanation or solution for this?*

* *

*Cheers,*

*Andrey*