Dear all, > When I refined one of my structures in refmac and cns, I found some water > molecules having low B factor (i.e < 10).
If no one else has suggested it calculate an anomalous difference map, these are very powerful, and can reveal very small f'' with good data. James Dr. James Murray Biochemistry Building Department of Biological Sciences Imperial College London London, SW7 2AZ Tel: +44 (0)20 7594 5276 -----Original Message----- From: CCP4 bulletin board on behalf of Oliviero Carugo Sent: Fri 14/12/2007 07:25 To: CCP4BB@JISCMAIL.AC.UK Subject: Re: [ccp4bb] low B factor for water Dear Simon, low B factors might indicate a higher number of electrons, i.e. an atom larger than oxygen, like for example a metal cation (calcium etc.) of an anion (chloride etc.). Take a look at the environment arounf the "strange" solvent molecule. Oliviero On Thu, December 13, 2007 22:36, Yue Li wrote: > Hi all, > > When I refined one of my structures in refmac and cns, I found some water > molecules having low B factor (i.e < 10). Should I omit these water > molecules from the structure ? The overall B factor is 35.3 > > Thanks > > Simon > >
