10, 2011 9:18 PM
To: CCP4BB@JISCMAIL.AC.UK
Subject: [ccp4bb] Chlorine atoms in ligand during refinement
Hello:
There are two chlorine atoms in the ligand that I modeled in the active site.
When I first modeled the ligand, the density is very clear for the ligand. The
chlorine atoms were seen as
Check the PDB - looks like you defined them as C rather than Cl somehow.
Check their temperature factors, I bet they're way lower than the rest of
the ligand.
Also the arginine residue in the top left corner seems to be mis-modeled -
there's a water molecule where its end should be (and a nice neg
