Dear Mohinder, On Thu, Oct 21, 2010 at 01:05:42PM +0100, Mohinder Pal wrote: > The question is , is it a good practice to solve this structure in > P1 and P21 even if the data has higher symmetry?
On a slightly philosophical note regarding the final model (and not necessarily the 'good practice' leading to it): shouldn't our model describe the experiment (intensities from a crystal of given symmetry) and not the other way round (changing the experimental data to make modeling easier)? Or maybe I'm too strict here ... If your crystal has P21212 then I would model it this way: having a compound on a 2-fold with half occupancy isn't really a problem nowadays with modern refinement programs. And yes: it might confuse molecular biologists downloading the PDB file. And since their needs often dictate how we are supposed to produce models for our experiments, the time might come where all structures being refined in P1 with only the A chain deposited ;-) 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) ***************************************************************
