Re: [ccp4bb] Multiple conformations of disulfide-linked cysteines

o: CCP4BB@JISCMAIL.AC.UK > Subject: Re: [ccp4bb] Multiple conformations of disulfide-linked cysteines > > Automatically yes. But you can force it to use only one conformation. > You need to use link record instead of ssbond (they are essentially > same). To do this you nee

Re: [ccp4bb] Multiple conformations of disulfide-linked cysteines

On Monday 08 March 2010 14:11:00 Jim Fairman wrote: > I have a similar situation so I am also curious for the answer. Refmac will > always try to form a disulfide bond with both conformers for me as well. From the current PDB reference document

Re: [ccp4bb] Multiple conformations of disulfide-linked cysteines

Quoting Andrew Purkiss-Trew : Quoting "Critton, David" : Dear CCP4BB, I am building a protein structure containing a pair of cysteines linked via disulfide bond. This disulfide bond (i.e. the cysteine S-gamma atoms) refines well at 2/3 occupancy, however the electron density suggests th

Re: [ccp4bb] Multiple conformations of disulfide-linked cysteines

Quoting "Critton, David" : Dear CCP4BB, I am building a protein structure containing a pair of cysteines linked via disulfide bond. This disulfide bond (i.e. the cysteine S-gamma atoms) refines well at 2/3 occupancy, however the electron density suggests that these cysteines each adopt a

Re: [ccp4bb] Multiple conformations of disulfide-linked cysteines

Automatically yes. But you can force it to use only one conformation. You need to use link record instead of ssbond (they are essentially same). To do this you need to put link records just before cryst1 card. Examples of link record are in: http://www.ysbl.york.ac.uk/refmac/data/template_l

Re: [ccp4bb] Multiple conformations of disulfide-linked cysteines

riginal Message- From: CCP4 bulletin board [mailto:ccp...@jiscmail.ac.uk] On Behalf Of Critton, David Sent: Monday, March 08, 2010 1:55 PM To: CCP4BB@JISCMAIL.AC.UK Subject: [ccp4bb] Multiple conformations of disulfide-linked cysteines Dear CCP4BB, I am building a protein structure conta

Re: [ccp4bb] Multiple conformations of disulfide-linked cysteines

I have a similar situation so I am also curious for the answer. Refmac will always try to form a disulfide bond with both conformers for me as well. On Mon, Mar 8, 2010 at 4:55 PM, Critton, David wrote: > Dear CCP4BB, > > I am building a protein structure containing a pair of cysteines linked vi

[ccp4bb] Multiple conformations of disulfide-linked cysteines

Dear CCP4BB, I am building a protein structure containing a pair of cysteines linked via disulfide bond. This disulfide bond (i.e. the cysteine S-gamma atoms) refines well at 2/3 occupancy, however the electron density suggests that these cysteines each adopt a second, unlinked conformation (pr