Hi, First off I am pretty new to CCP4/X-ray crystallography so please bear with me as I try to explain my question.
I was looking at a protein structure from the PDB (let's say 1aho.pdb). I have the corresponding MTZ file. I wanted to calculate the R-factor for some selected residues (lets say 17-40). I can calculate the R factor for the whole protein using the (MTZ + pdb file) SFCheck tool. Is there a way to calculate the R-factor for a segment of the protein? I can generate a masked map using COOT as follows: Extensions--> Maps--> Mask Map by Atom Selection (inverse) But the result is a map and not a MTZ file (the format I need for the next step SFCheck) I tried using NCSMask but it did not work out. Could someone suggest where I am going wrong in trying to calculate R for a small part of the protein? Thank you, George
