Hi, sorry small clarification. The "complete PDB file that you used to run the refinement job" (i.e. the input PDB file) will obviously only be suitable in the case that you did 0 cycles of refinement. If you did some refinement of the model then the co-ordinates will have changed, and then you need the _output_ PDB file from that refinement as input to EDSTATS (clearly if you did 0 cycles the input and output PDB files from the refinement will be the same & it doesn't matter which one you use).
Cheers -- Ian On 10 June 2014 21:46, Ian Tickle <ianj...@gmail.com> wrote: > > Hi, I'm puzzled by what you are trying to do. You say you have the > original MTZ/MAP files. What have the original files got to do with it? > EDSTATS requires the MTZ/MAP file calculated for the supplied model. The > documentation states: "... the PDB file and the maps should all be from > the same refinement job.". The refinement job referred to could be 0 > cycles but the MTZ file must have been calculated from the PDB file > supplied. If you have changed the PDB file then the original MTZ/MAP files > will no longer be suitable. This means you have to supply exactly the same > complete PDB file that you used to run the refinement job. > > Cheers > > -- Ian > > > On 10 June 2014 19:52, George Devaniranjan <devaniran...@gmail.com> wrote: > >> HI, >> >> >> I want to calculate real-space R factor/RSCC and such parameters using >> EDSTATS in CCP4 but only for a selected fragment that has been >> extracted and then modified (changed the Phi and Psi) from the native. >> >> >> I have the original MTZ and MAP. >> >> >> Is it even possible to calculate these values without inserting the >> extracted fragment back into the rest of the PDB (the unmodified part)? >> >> >> I am reluctant to do that since I have many such fragments I have >> extracted and modified and wish to compare with the native. >> >> >> Thank you, >> >> George >> > >
