Greetings! I am currently trying to reduce the R factor of a cyclic small molecule peptoid in ShelXle. The max resolution of the molecule is 0.8 angstroms. The molecule itself fits the density very well, but there are a few unexplained densities around the molecule which do not seem to be anything in the crystallization conditions. The R1 factor of the refinement is 17.07% but I am unsure how to lower this value. Any ideas on how to better refine this molecule or fill densities to lower the R1 factor? I do not have much experience working with small molecule refinement or with ShelX.
Thanks so much, Jacob Summers ######################################################################## 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/
