Hi Fred,
you can do all this in PHENIX, using command line or the GUI.
- GUI: from main PHENIX GUI click on "Comprehensive validation", the
rest should be obvious.
- also, all these values are computed and available after any
phenix.refine run using PHENIX GUI.
- command line: type "phenix.real_space_correlation" and hit Enter, then
follow instructions.
Please let me know if you have any questions or problems.
Good luck,
Pavel.
On 11/17/09 7:08 AM, Vellieux Frederic wrote:
Dear all,
I am writing because I have a question that concerns coot or ccp4
(don't know which one). I have 2 maps and one model. One of the map is
an experimental map that has not seen one inch of a model, the second
map is generated after refinement of a molecular replacement model.
Same molecule, obviously. They both look good. I am trying to find out
which of the 2 maps is the most informative. Hence I wish to compute a
global (real space) correlation coefficient "a la Alwyn Jones". In
fact 2 sets of numbers per map : an average real space correlation
coefficient, and a residue-per-residue correlation coefficient. The
average real space correlation coefficient I can easily compute if I
have the residue-by-residue real space correlation coefficients by
writing a small jiffy program. I'm sure that someone must have done
this. I suppose I could use CNS, but it's a bit tedious with having to
generate the mtf file... Hence I am looking for something simpler. I
did not see anything in the Phenix GUI.
Any way of doing what I want in coot? Or in ccp4i?
Thanks,
Fred.
