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Hi Nat! 1) twinnig fraction is automatically refined by SHELXL... look at BASF in the .res file, it should be different from that you wrote in the input file. 2) ligand restraints can be computed by the prodrg server in SHELX format (http://davapc1.bioch.dundee.ac.uk/programs/prodrg/), you just need an pdb file of GTP, from the pdb for example. greetings, david -------- Original-Nachricht -------- Datum: Mon, 21 Aug 2006 19:45:09 -0700 (PDT) Von: Nat Echols <[EMAIL PROTECTED]> An: [email protected] Betreff: [ccp4bb]: SHELXL questions > *** For details on how to be removed from this list visit the *** > *** CCP4 home page http://www.ccp4.ac.uk *** > > > > quick ones: > > 1) How do I refine the twinning fraction? I'm using the BASF value from > Todd Yates' server, which improves Rfree considerably and apparently is a > decent estimate, but I'd like to be thorough. > > 2) Anyone have the HFIX commands for GTP? Alternately, ATP would be easy > to modify - much easier than figuring them out myself. > > thanks, > Nat -- Der GMX SmartSurfer hilft bis zu 70% Ihrer Onlinekosten zu sparen! Ideal für Modem und ISDN: http://www.gmx.net/de/go/smartsurfer
