Hi, You must have a special reason for doing what you plan at this stage, although it's definitely not clear to me why. Refmac5 deals properly with twinning and the output is ready for deposition as pdb, including the twinning information. In addition, the ccp4 package has also options to deal with the complete deposition (SF's, etc.).
As for the differences you're observing in R's between refmac and CNS you should make sure the bulk solvent, B-factors and twinning that you're alluding to are properly handled in the CNS script. Cheers, Boaz ----- Original Message ----- From: Sudhir Kumar <[email protected]> Date: Saturday, July 31, 2010 22:43 Subject: [ccp4bb] problem running xtal_pdbsubmission.inp in CNS To: [email protected] > Dear all > I have a problem regarding refinement in CNS > 1. I had refined a structure in refmac5 with final R and Free R values > are 18.8 and 23.8 respectively. While running xtal_pdbsubmission.inp > on CNS, it shows the R and Free value of 24 and 24.4 in the output. > what could be the reason? > 2. How to add the twinning information in CNS during the > refinement/generating PDB for deposition? > thanks in advance > -- > best regards > Sudhir Kumar > Research Scholar > Structural Biology Laboratory > SLS, JNU, > New Delhi-110067 > Boaz Shaanan, Ph.D. Dept. of Life Sciences Ben-Gurion University of the Negev Beer-Sheva 84105 Israel Phone: 972-8-647-2220 ; Fax: 646-1710 Skype: boaz.shaanan
