Hi, On Thu, Sep 15, 2011 at 10:00:55AM -0700, Abhinav Kumar wrote: > Nomenclature issues do not have anything to do with refinement; most > refinement programs including phenix and refmac do not look at them. > Neither does MolProbity. > All it means is that you should swap atom names: OD1 <-> OD2 in case > of ASP, OE1 <- > OE2 for GLU, C[DE]1 <-> C[DE]2 for Tyr and Phe.
Which I guess you should only do if you have no NCS ... or swap all instances of the residue in question. For NCS to work properly, atom name matching need to follow the NCS-relation. Often those ''nomenclature errors' should be left alone ... to avoid surprises where the distance between the ligand and ASP-123-OE1 is suddenly 4.5A in chain C when it is 2.8A in chain A ... clearly showing a 'highly isgnificant intermediate state of bla bla bla bla' ;-) Cheers Clemens -- *************************************************************** * Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com * * Global Phasing Ltd. * Sheraton House, Castle Park * Cambridge CB3 0AX, UK *-------------------------------------------------------------- * BUSTER Development Group (http://www.globalphasing.com) ***************************************************************
