Greetings CCP4-ers, I have been running some TLS refinement which does wonders for my R/Rfree values, but seems to give some spurious Bfactors/ADPs for the waters, e.g. B= 2.
These low Bfactors appear relatively consistent with the residual protein B-factors (i.e. the pdb output from REFMAC), but when i use TLS analyse to apply the TLS contribution to the total B-factors for the model, the low water B values seem crazy.......i apparently have a water with a B-factor of 2 interacting with a side chain with a B-factor of 60............ Has anyone encountered this type of thing before? and does anyone have a good solution for getting around the problem? cheers, Al
