Re: [ccp4bb] low B factor for water

2007-12-14 Thread Murray, James W
. 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: [c

Re: [ccp4bb] low B factor for water

2007-12-13 Thread Oliviero Carugo
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

Re: [ccp4bb] low B factor for water

2007-12-13 Thread Anastassis Perrakis
On 13 Dec 2007, at 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 ? Definitely do not omit them !!! But, check your buffer and think if

[ccp4bb] low B factor for water

2007-12-13 Thread Yue Li
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