Hi Maia, yes, Young-Jin is right, you can do it in phenix.refine. Use either "refine.occupancies.constrained_grouop.selection=" or edit altloc fields in the PDB file so phenix.refine sees them as two alternatives. Let me know if you need more help with this. Pavel. On 2/10/10 8:37 AM, Maia Cherney wrote:
Hi Pavel,
I have a ligand (ADP or ATP) that partially lost the last phosphate group. Can I refine a group occupancy for the adenosine part of the ligand separately from the phosphate groups of this ligand. If I do atomic occupancies, they diminish for the terminal phosphate groups. I can imagine that I can refine them as two superposed ligands with different numbers of phosphates, but is it possible to do just different group occupancies for parts of the ligand?
Maia
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