Dear Amkur K Singh, every refinement program (buster, refmac5, phenix.refine, SHELXL) produces coefficients for the electron density map, that you name "2Fmo-dFc", as well es the residual electron density map. That's named 'difference map'. Unless I misunderstand, that is what you are looking for. As you are familiar with MoPro, SHELXL might be easier for you than the other refinement programs listed above. With 'pdb2ins', you can easily generate ins- and hkl-file from a PDB-entry. Best wishes, Tim
On Mon, 24 Jul 2023 11:26:07 +0000 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 > > 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/ -- -- Tim Gruene Head of the Centre for X-ray Structure Analysis Faculty of Chemistry University of Vienna Phone: +43-1-4277-70202 GPG Key ID = A46BEE1A ######################################################################## 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/
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