Dear TingWei, Can you provide more details of what you are trying to do and why, and how you manipulated the model for which you want to determine the R-values? Is it data you collected and a model that you have been working on or is it a structure and its data from the PDB that you are working with or perhaps something else? What do you mean by refined yourself without help from any program? What did you do? Manually move some atoms by changing the coordinates in the PDB file without even the aid of a graphics program such as Coot or O or Xtalview? Did you use the data (an electron density map) to aid with your manipulation/"refinement"? How?
If you just want R-values without doing any refinement, you can plug your manipulated model and dataset into Refmac and do zero refinement cycles, which will give you some relavant statistics. A non-ccp4 option to get statistics for particular models and datasets is phenix.model_vs_data in the Phenix package (http://scripts.iucr.org/cgi-bin/paper?he5476) hope that helps, Eric ================================ Eric T. Larson, PhD Biomolecular Structure Center Department of Biochemistry Box 357742 University of Washington Seattle, WA 98195 email: larso...@u.washington.edu ================================ On Thu, 3 Mar 2011, Ting-Wei Jiang wrote:
Dear all experts, I'm trying to calculate R-value (and free R) specifically which is between data and the modified structure(refined by myself without help from any program).I've looked the program for calculating a long while.Actually,I found one named Rsearch (CCP4 supported).Nevertheless,I cant find Rsearch in CCP4 package. Could anyone direct me on how to get this value? thanks in advance. :> TingWei
