Dear Alice, There is a very simple workaround: simply don't deposit the hydrogen atoms (if you use the B option in SHELXPRO to prepare the deposition this is the default anyway). SHELXL refined them as a riding model for the xyz and B values anyway. If anyone needs them later they can easily regenerate them, e.g. using MolProbity. This workaround also sidesteps the RCSB cheking the chirality of the CH2-groups.
Best wishes, George Prof. George M. Sheldrick FRS Dept. Structural Chemistry, University of Goettingen, Tammannstr. 4, D37077 Goettingen, Germany Tel. +49-551-39-3021 or -3068 Fax. +49-551-39-22582 On Wed, 12 May 2010, Alice Dawson wrote: > Usual apologies for non-CCP4 question. > > I have been working on two high resolution protein structures using Shelx for > refinement. > > I included idealised riding C-H and mainchain amide N-H hydrogens in the > refinement. In the PDB output by Shelxl the hydrogen atom names for valine, > threonine, isoleucine and leucine are truncated from four characters (in the > .res) to three. This results in duplicate names for atoms in these residues > which is causing difficulties in depositing the structures. Each structure has > over 1000 residues in the asymmetric unit so manually altering the names > without introducing other errors is difficult. Does anyone know of any > workaround? > > cheers > Alice > > > Alice Dawson > > Biological Chemistry and Drug Discovery > College of Life Sciences > The Welcome Trust Building > University of Dundee > Dow Street > Dundee DD1 5EH > > Tel. 01382 385744 > a.x.daw...@dundee.ac.uk >
