Dear Nikolas, You should contact the depositing authors requesting corrections. I have done that several times. Usually it works and some of the responsible groups were really happy.
If not feel free to deposite an own correction ... best, Winfried Hinrichs ---------------------------------------------------------------------- Dr. rer. nat. Winfried Hinrichs Professor and Chair of Biochemistry, Emeritus University of Greifswald Institute of Biochemistry Felix-Hausdorff-Str. 4 D-17487 Greifswald, Germany E-mail [email protected] http://orcid.org/0000-0002-0435-4565 ---------------------------------------------------------------------- Am Freitag, den 30-05-2025 um 23:30 schrieb Nikolas: *enters the BB and kneels in reverence* Dear BB, Recently, delving among papers and structures for a current project, I came across a deposited structure of interest that is terribly modeled. In the PDB resolution is 2.00 Å (R/Rfree=0.19/0.22) and the quality indicators are not terrible but upon opening it and checking the maps there are some severe mistakes in the modeling. For instance, a full chain that is in the negative Fo-Fc while positive density is present, some density that is quite clear for SO4 molecules (buffer) modeled as water and density for water molecules neglected. Some parts seem like “coot:runwater” has been used and not checked. The catalytic site is well defined. Now, I’ve started my journey in crystallography not too long ago and I’ve got many years, structures to solve and things to learn, and I know that sometimes the dataset “is what it is” but these seems quite big mistakes. Especially because I’ve worked with such proteins before and I know the systems. My question thus is: would it be right to contact the author of this structure and point to these issues? What’s the best way to address such things, possibly without coming off as obnoxious? Thank you for your wisdom. Cheers, Nikolas *bows and leaves the BB* ------------------------- 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/
