Macromolecular GUIs for use with SHELX
hkl2map guides experimental phasing
with SHELXC/D/E. The graphical diagnostics are particularly useful.
Coot is the program of choice for graphical analysis of the results of experimental phasing and structure refinement.
ARCIMBOLDO locates many possible positions for small fragments using the molecular replacement program PHASER and expands them to the full structure using SHELXE. If one run produces a CC value against the native data that is greater than 25% given data to 2.5Å or better, the structure is almost certainly solved!
Tim Grüne's programs
Anna Lübben's program
The resulting .ins file uses the new SHELXL facility to handle chain-IDs. It includes restraints for residues and ligands often encountered in macromolecular structures as well as suitable DISP instructions for synchrotron data. In most cases the structure can be refined immediately with SHELXL without the need to change the .ins file written by pdb2ins. pdb2ins is currently only available for 64bit operating systems. Because the file is rather large, it is not included in the Windows file for installing all the programs at once and has to be downloaded sepately from the shelx download site.