Hi Thiyagarajan,
the latest version of PHENIX has a command line tool called
"phenix.real_space_correlation", that for each atom or residue computes:
- map CC (where a user can define any map types, the default: 2mFo-DFc
and Fc maps),
- 2mFo-DFc map value at atom center,
- mFo-DFc map value at atom center.
Please let me know if you have question,
Pavel.
On 4/20/09 3:47 AM, S. Thiyagarajan wrote:
Dear CCP4 users
Is there any easy way of calculating the peak height / number of
electrons at a given position, say a mouse click point in coot.
Is there any formula to calculate the number of electrons based on
sigma level and peak height, as given in difference map peaks in coot.
I have some peaks in my map which take water or sodium/magnesium or
chlorine atom with out giving out any positive or negative density
upon further refinement.
The asymmetric unit has about 425 residues and the data resolution is
1.5A.
Thanks and regards
S. Thiyagarajan
Department of Cell and Organism Biology
Lund University
Sölvegatan 35
Lund, Sweden