Wrong stereochemical restraint of Hyp
Dear Phenix Developers, I was refining a structure containing L-hydroproline (HYP) and it looks like that the dictionary for HYP in Phenix has the wrong stereochemical restraint. I modeled as L-hydroxylproline (trans) but the phenix.refine always flipped the hydroxyl group and ended up as L-allo-hydroxylproline (cis). I created a .cif file and the issue is resolved, but it would be nice if the restraint can be fixed in the next version of Phenix. Thanks a lot Yang Hai Department of Chemistry, University of Pennsylvnia
Hi, thanks for letting us know. Could you please send us the PDB file and correct CIF file? Please send files to me and Nigel (not all list). Pavel On 3/7/16 10:44, YANG HAI wrote:
Dear Phenix Developers,
I was refining a structure containing L-hydroproline (HYP) and it looks like that the dictionary for HYP in Phenix has the wrong stereochemical restraint. I modeled as L-hydroxylproline (trans) but the phenix.refine always flipped the hydroxyl group and ended up as L-allo-hydroxylproline (cis).
I created a .cif file and the issue is resolved, but it would be nice if the restraint can be fixed in the next version of Phenix.
Thanks a lot Yang Hai
Department of Chemistry, University of Pennsylvnia
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participants (2)
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Pavel Afonine
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YANG HAI