pdb2ins

Anna Lübben's program pdb2ins may be used to create a SHELXL format .ins file, for example:

pdb2ins junk.pdb reads junk.pdb and writes junk.ins

pdb2ins @1xyz extracts PDB entry 1xyz from the RCSB and writes 1xyz.ins

pdb2ins @1xyz -b does the same but also writes 1xyz.hkl (if the reflections were deposited!)

pdb2ins --help describes further options.

The resulting .ins file uses the new SHELXL facility to handle chain-IDs and automatically includes restraints for residues and ligands often encountered in macromolecular structures. In most cases the structure can tbe refined immediately with SHELXL without needing to change the .ins file from pdb2ins. pdb2ins is currently only available for 64bit operating systems. Because the file is rather large, it has to be downloaded sepately from the shelx download site.