On Mar 2, 2011, at 11:13 PM, Ting-Wei Jiang wrote: > 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)
You probably mean "without help from any refinement program." Why not fix all atoms, b-factors, etc., and do one round of refinement with refmac? This probably isn't the community-approved way to refine your structure, but it should do what you want. James
