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Hi everyone, I am refining a structure from a protein that has crystallised from more than 3M NaCl. Some of the 2Fo-Fc density peaks are rather large for beeing waters, and after refinement of waters at these positions in Refmac there is still positive difference density. But when refining a ion like Cl or Na at these positions, I get some negative difference density. So I thought that not in all molecules the positions are fully occupied with either a water or an ion, and tried to refine a water AND an ion at the same position, but each with half occupancy. That seem to work quite well (no pos or neg difference density peaks), but refmac is moving them appart from each other (~1A)?!? Both, ion or water are refining more or less at the same position when refining either of them at full occupancy at these positions? Apologies since I vaguely remember that there was a similar thread a while ago, but can't find it.... thanks a lot. Sabine This message has been checked for viruses but the contents of an attachment may still contain software viruses, which could damage your computer system: you are advised to perform your own checks. Email communications with the University of Nottingham may be monitored as permitted by UK legislation.
