Re: [ccp4bb] Ligand insertion and orientation...

2007-05-09 Thread James Pauff
Thank you all very much for your help. I am a thousand miles farther than I was at the time I sent out my question(s)!! --- Paul Emsley <[EMAIL PROTECTED]> wrote: > Thanks Juegen, > > > On Wed, May 09, 2007 at 08:45:16AM -0700, Juergen > Bosch wrote: > > Hi James, > > > > start Coot, and r

Re: [ccp4bb] Ligand insertion and orientation...

2007-05-09 Thread Paul Emsley
Thanks Juegen, On Wed, May 09, 2007 at 08:45:16AM -0700, Juergen Bosch wrote: > Hi James, > > start Coot, and read in your cif file plus a coordinate file containing > your ligand. Read in your structure and read in your mtz file as Auto, > then you end up with two maps FWTxPHWT and DELFWTxPH

Re: [ccp4bb] Ligand insertion and orientation...

2007-05-09 Thread Juergen Bosch
Hi James, start Coot, and read in your cif file plus a coordinate file containing your ligand. Read in your structure and read in your mtz file as Auto, then you end up with two maps FWTxPHWT and DELFWTxPHDELWT. Next go to Calculate / Other Modelling Tools and select Fit Ligand. Since you shou

[ccp4bb] Ligand insertion and orientation...

2007-05-09 Thread James Pauff
Good day all, I have what may be a very simple question. I am trying to insert a substrate/ligand into the active site of my enzyme using COOT, into electron density that I have already utilized in "O" for this purpose. I've created the substrate library file (*.cif) using a pdb file from PRODRG