Hello all I am writing to request opinions from the community regarding the following:
*Situation:* An ASU comprising a non-crystallographic homo-octamer of a biological monomer was obtained from MR. Electron density in the initial 2Fo-Fc, as well as Fo-Fc maps, seems to vary widely* across the eight protomers for - the supposedly co-crystallized ligand (Kd ~100 micro-molar, determined with ITC) and - 1-2 flexible loops (too far from the ligand to interact with it directly) *Decision:* Before commencing to do refinement in such a case, would it be advisable to omit the flexible loops / binding site residues from the NCS reference group to avoid inadvertently averaging out the density of structural elements with partial occupancies (ligands and flexible loops)? * varying from non-existent in some protomers to huge unmodeled blobs in others. Please write for any clarifications / further details. I would be highly grateful for any help in this regard. Best regards. Nitin Kulhar PhD student c/o Dr Rajakumara Eerappa Macromolecular Structural Biology Group Indian Institute of Technology Hyderabad Kandi, Sangareddy Telangana, India - 502285 -- Disclaimer:- This footer text is to convey that this email is sent by one of the users of IITH. So, do not mark it as SPAM. ######################################################################## 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/
