[phenixbb] Problems fitting NADH

Phillip Steindel pstein at brandeis.edu
Fri Mar 30 13:14:50 PDT 2012

Dear all,

I'm trying to fit a NADH into a 1.7 Å structure.  LigandFit worked with just the three-letter code (NAI), however phenix.refine won't work with just the model. If I use eLBOW to create restraints, meanwhile, the ligand gets distorted during refinement (non-tetrahedral phosphates, mainly).  I'm not sure exactly how I'm supposed to be generating these restraints- any help is appreciated.  Thank you,

Phillip Steindel
Theobald Lab
Department of Biochemistry
Brandeis University

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