Am 09.01.2008 um 20:48 schrieb Anastassis Perrakis: <snip>
I actually think that inaccurate cells are a big source of misery in many refinements. I have found the idea of WhatCheck to actually check your cell by looking at the projection of bond lengths of certain types along the cell axes most useful. I would hardly advocate to measure your cell that way, but going back to you data and looking at the cell again would be worth it.
<snip>
There was a discussion many years ago on this bulletin board about unit cell scaling errors reported by WHAT_CHECK that resulted merely from some different dictionary values used in the refinement program (CNS, if I remember correctly) and in WHAT_CHECK, although both claimed to use the Engh & Huber parameters. This difference projected onto the unit cell axes resulted in a reported unit cell scaling error, that could not be fixed by iterative rescaling of the unit cell and refinement, and thus was an artifact. So, I wouldn't even trust the unit cells reported by WHAT_CHECK . . .
Best regards, Dirk. ******************************************************* Dirk Kostrewa Gene Center, A 5.07 Ludwig-Maximilians-University Feodor-Lynen-Str. 25 81377 Munich Germany Phone: +49-89-2180-76845 Fax: +49-89-2180-76999 E-mail: [EMAIL PROTECTED] *******************************************************
