Difference between revisions of "Bioinformatik"
From wiki.erlangen.ccc.de
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===Hinzuf?gen eines Liganden zur Bibliothek=== | ===Hinzuf?gen eines Liganden zur Bibliothek=== | ||
* | Wenn ein neuer Ligand entdeckt wurde, der noch nicht in der Library enthalten ist spuckt refmac folgende Meldung aus: | ||
Important, Important, Important!!!!! | |||
Your coordinate file has a ligand which has either minimum or no description in the library | |||
A new ligand description has been added to /tmp/michael/refmac5_temp1.11056_lib.cif | |||
Picture of the new ligand can be viewed using postscript file. See above | |||
Check description in this file and, if satisfied, use it as the input library | |||
Otherwise either edit bond orders manually or use CCP4i Sketcher to view and edit the ligand | |||
and create a library entry by running libcheck | |||
It is strongly recommended that dictionary entry should be checked carefully before using it | |||
If you are happy with the library description then use the keyword (MAKE CHECK NONE) | |||
I.e. do not check correctness of the coordinates | |||
M?gliche Ursachen f?r Fehlermeldungen: | |||
*Besetzung = 0 | |||
*... | |||
=Nameskonventionen= | =Nameskonventionen= | ||
Revision as of 11:03, 11 November 2005
Dateiformate
Reflexionsfiles
Strukturfiles
- Pdb Pdb Website
- mmCIF
Dichtefiles
Skripten
Konvertierung
Verfeinerung mit refmac
Hinzuf?gen eines Liganden zur Bibliothek
Wenn ein neuer Ligand entdeckt wurde, der noch nicht in der Library enthalten ist spuckt refmac folgende Meldung aus:
Important, Important, Important!!!!! Your coordinate file has a ligand which has either minimum or no description in the library A new ligand description has been added to /tmp/michael/refmac5_temp1.11056_lib.cif Picture of the new ligand can be viewed using postscript file. See above Check description in this file and, if satisfied, use it as the input library Otherwise either edit bond orders manually or use CCP4i Sketcher to view and edit the ligand and create a library entry by running libcheck It is strongly recommended that dictionary entry should be checked carefully before using it If you are happy with the library description then use the keyword (MAKE CHECK NONE) I.e. do not check correctness of the coordinates
M?gliche Ursachen f?r Fehlermeldungen:
- Besetzung = 0
- ...
Nameskonventionen
Ordner
- data R?ntgenrohdaten (Bilder)
- datared (red=reduziert) hkl files
