Ben Can you send me the inputs directly? In the meantime, can you also try the attached restraints file for MES. Nigel NB. Any files sent to me will be held in strictest confidence. On Sun, Jun 24, 2012 at 11:49 PM, Benoît Masquida wrote:

I am having an issue refining 2 superimposed MES molecules A and B (morpholino ethane sulfonic acid, buffer seen in the density). phenix.refine works fine up to the end where it crashes because of the following error:

Duplicate dihedral restraints:   tor id: var_10   residue: MES, conformer "A"   atoms:     "HETATM 3993  O1 AMES T   1 .*.     O  "     "HETATM 3994  C2 AMES T   1 .*.     C  "     "HETATM 3995  C3 AMES T   1 .*.     C  "     "HETATM 3996  N4 AMES T   1 .*.     N+1"

I can't see where is the conflict since all atoms have distinct labels and I provided the CIF file generated with phenix.elbow. What should I change to circumvent this problem?

Thanks

Ben

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