crystallography:processing:cif
Generate PDB and CIF restrain files for ligands of the LH series
- Prepare the 2D chemical structure using Marvin Sketch (ChemAxon)
- Add hydrogen atoms to the structure (Structure>Add>Explicit hydrogens)
- Convert to 3D (Structure>Clean 3D>Clean in 3D)
- Save as Tripos mol2 file (*.mol2)
- Go to GRADE server http://grade.globalphasing.org/cgi-bin/grade/server.cgi
- Choose the mol2 file import option
- Indicate a 3 letter code and the complete ligand name
- Indicate the net charge if necessary
- Check the resulting 2D structure displayed and save PDB and CIF files
crystallography/processing/cif.txt · Last modified: by 127.0.0.1