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<mailto: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/
