Hi Kyle, get a second opinion. Phenix, Refmac, or Shelxl are your options. If you refined your model with one of them, try another. If you choose phenix.refine, let it find/build/refine waters automatically. This way, you can rule out a bug in the software you used to obtain this result or modeling error. Of course, if this happens with Phenix, feel free to send me the files off-list, and I will have a close look!
Good luck! Pavel On Tue, Jan 6, 2026 at 6:48 AM 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/
