Or use edstats in CCP4 - gives lots of statistics and a good evaluation of fit Eleanor
On 27 April 2015 at 16:26, <Gurusaran Manickam> <[email protected]> wrote: > Dear Monica, > > We can also, perhaps, most helpfully quote from our forthcoming article in > J Appl Cryst, Volume 48, Part 3 (June 2015):- > > "An online computing server, Online_DPI, is created and maintained to > calculate the ‘Cruickshank DPI’ value for a given three-dimensional protein > or macromolecular structure. Also, it estimates the atomic coordinate error > for all the atoms available in the structure. It is an easy-to-use web > server that enables the users to visualize the computed values dynamically > on the client machine. The users can provide the PDB-identification code or > upload the three-dimensional atomic coordinates from the client machine. > The computed DPI value for the structure and its atomic coordinate errors > for all the atoms are included in the revised PDB file." > > > So you can see directly for any specific atom movement, whether it is > significant at e.g. the 3 sigma level. So, you don't need to use the > average over all the atoms DPI error value, but the atom you are especially > interested in. > > Best wishes, > > Guru >
