ooper
Gesendet: Montag, 27. Mai 2019 00:20
An: CCP4BB@JISCMAIL.AC.UK<mailto:CCP4BB@JISCMAIL.AC.UK>
Betreff: [EXTERNAL] [ccp4bb] Disulphide occupancies.
EXTERNAL : Real sender is
owner-ccp...@jiscmail.ac.uk<mailto:owner-ccp...@jiscmail.ac.uk>
When you refine structures with disu
] [ccp4bb] Disulphide occupancies.
EXTERNAL : Real sender is owner-ccp...@jiscmail.ac.uk
When you refine structures with disulphide bridges you often get negative
difference density for the sulphurs, presumably due to the well-known radiation
damage effects. The negative difference density often
Hi Jonathan,
this may also be a result of too strong SS bond restraints or/and
inaccurate SS bond restraints parameters or/and disorder (in some fraction
of unit cells there is no SS bond). More on the topic:
"Disulfide bond restraints" here:
http://phenix-online.org/newsletter/CCN_2015_01.pdf#pa
When you refine structures with disulphide bridges you often get negative
difference density for the sulphurs, presumably due to the well-known radiation
damage effects. The negative difference density often won't disappear with
usual B-factor refinement. However, it seems to go away if you refi
