Dear Bernard,
we once worked with a series of protease inhibitors which turned out to be slow
substrates, e.g. an acyl intermediate was formed that was subsequently
hydrolyzed. Here we had to reduce the soaking times to below 30 minutes,
otherwise we would see nothing, e.g. the large excess of
To get a rough idea of the solvent channels, one could use coot. By displaying
the symmetry molecules as Ca traces (an option hidden in the symmetry menu
under symmetry by molecule) one can set a large radius (100Å) and still
rotate the display. A more accurate display can be obtained by
