Re: [ccp4bb] Lowering R factor from small molecule structure
The systematic absences in the hkl file pointed to P212121 being the space group, which is what it was processed in. As for the peaks, the highest peaks are 3.92 at 2.72 A from an oxygen (Q1), 3.67 at 2.74 A from an oxygen (Q2), and 2.68 at 2.75 A from an oxygen (Q3). Q1 and Q3 seem to be about 2.82 A from each other and both appear to coordinate in the center of the cyclic molecule. Filling these densities decreases the R1 value, but the atoms do not refine well. I have been using ShelXle for refinements and visualization but am new to the software and small molecule refinement. Thanks, Jacob 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/
[ccp4bb] Lowering R factor from small molecule structure
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/
