30 Mar
2012
30 Mar
'12
5:21 p.m.
On Fri, Mar 30, 2012 at 1:14 PM, Phillip Steindel
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,
What did you use as input for eLBOW? Assuming the ligand geometry output by LigandFit is okay, you might want to include this as input to eLBOW as the final geometry, along with NAI as the chemical components code. -Nat