You would hope it would show some hydrogen positions.. Eleanor On Mon, 24 Jul 2023 at 13:47, Ankur Kumar Singh <anku...@iisc.ac.in> wrote:
> Dear Prof. Eleanor Dodson, > Thank you for the response. I will try generating difference map as told > and will update. > > ----- > Regards, > Ankur K Singh > Ph.D. Student > > ------------------------------ > *From:* Eleanor Dodson <eleanor.dod...@york.ac.uk> > *Sent:* Monday, July 24, 2023 5:31 PM > *To:* Ankur Kumar Singh <anku...@iisc.ac.in> > *Cc:* CCP4BB@jiscmail.ac.uk <CCP4BB@jiscmail.ac.uk> > *Subject:* Re: [ccp4bb] How to calculate experimental residual electron > density map > > External Email > > hy not calculate structure factors without hydrogen atoms and look at the > difference map? > Eleanor > > On Mon, 24 Jul 2023 at 12:36, Ankur Kumar Singh < > 0000a8e375e16ee1-dmarc-requ...@jiscmail.ac.uk> wrote: > > Dear Members, > I am trying to generate an experimental residual electron density map for > a protein structure resolved at 1.1 Angstrom. One way to do this is by > refining the structure using an aspherical model of charge distribution > (Multipole density proposed by Hansen and Coppens) in MoPro. However, I > cannot take that approach due to resolution limitation. Another way to > calculate this map is- > > > - Calculate only the atomic density for each atom in the structure. > - Calculate the electron density for the entire structure which is > 2Fmo-dFc > - Subtract these density to obtain the residual electron density map. > > Is this approach correct? Assuming it to be correct, I looked for CCP4 > tools to perform this job but I couldn't find it. Can anyone please suggest > or comment on this? > > Thanks in advance. > > ---------- > Regards, > Ankur K Singh > Ph.D Student > > > ------------------------------ > > To unsubscribe from the CCP4BB list, click the following link: > https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 > > ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/WA-JISC.exe?SUBED1=CCP4BB&A=1 This message was issued to members of www.jiscmail.ac.uk/CCP4BB, a mailing list hosted by www.jiscmail.ac.uk, terms & conditions are available at https://www.jiscmail.ac.uk/policyandsecurity/
