What is the mean B-factor of atoms that making interactions with each metal ion?
Use those means values as B-factors for each Mg2+ ion respectively. Adjust manually the occupancies, in order the B-factors for each Mg2+ to stay after refinement close to the above values. George From: CCP4 bulletin board [mailto:[email protected]] On Behalf Of Anirudha Dutta Sent: Sunday, March 23, 2014 6:38 AM To: [email protected] Subject: [ccp4bb] occupancy of Metal Dear all In the structure I am working has three Mg2+ ions having B-factors of 36.6, 8.6 and 20.3 Å2 with occupancy of one. The mean B-factor and resolution are 22.65 Å2 and 2.5 Å respectively. I want to adjust the occupancy of the Mg (with 36.6 Å2) manually. Please suggest what could be the final B-factor for that Mg, based on which I can assign the occupancy. Thanks in advance Anirudha
