Hi, before I will soon finish my PhD, I have to solve one more problem.
I managed to refine occupancies and tls in Refmac. I also found out that you can use pdb-extract to convert the pdb file to an mmcif file so that you can validate the structure using the validation server. However, during validation, it came out that the bond lengths and angles are hugely different from the expected values. I had used the automatic weighting until then. If I do the weighting by hand (I tried different weighting terms), I cannot convert the pdb file into an mmcif file anymore, because the pdb file has a different structure and pdb-extract does not recognize the pdb file as such.
Does anyone know the problem and can help me? Best Marina -- Marina Gárdonyi PhD Student, Research Group Professor Dr. Klebe Department of Pharmaceutical Chemistry Philipps-University Marburg Marbacher Weg 6, 35032 Marburg, Germany Phone: +49 6421 28 21392 E-Mail: marina....@pharmazie.uni-marburg.de http://www.agklebe.de/ ######################################################################## 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/
