Hi,
as it is often the case, the mail is out and you are able to solve the
problem on your own. Thanks anyway!
Best
Marina
Zitat von Marina Gárdonyi <0000652c4b26eb10-dmarc-requ...@jiscmail.ac.uk>:
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/
--
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/
