Hi Kyle You don't say what protocol you're using for the 10-fold NCS restraints (if any). If the NCS restraints are too tight compared with the differences between NCS copies this will push up the protein B factors (and the R values) to compensate. So the problem may not be that the water B factors are too low, rather the protein B factors are too high due to the overly tight NCS restraints. Also as Rafael asked how does the Wilson B factor compare with the averages for the protein and waters - that might give a clue.
Cheers -- Ian On Tue, 6 Jan 2026 at 14:48, Kyle Gregory < [email protected]> wrote: > Dear all, > > I have a 2.6 angstrom structure, which has 10 molecules in the ASU. I have > modelled approx 200 water molecules. They fit spherical density nicely and > make suitable contacts with the protein. The only problem is nearly every > single water molecule has a lower B-factor than the protein atoms they > coordinate. E.g protein atoms could be 30/40 while water is 16 angstrom^2. > > Does anyone have a suggestion as to why, and whether there are some things > I should be trouble shooting? > > Kind regards, > Kyle > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
