Subject: | | AW: [ccp4bb] AW: [ccp4bb] Metal cluster refinement. |
From: | | [log in to unmask][log in to unmask], 9 Jul 2015 11:37:05 -0600566_UTF-8 Hi Dilip,
More information is needed regarding the crystallization condition(s). Anyway, Mg2+ ions are always (most of the time) are surrounded by water molecules in their primary hydration sphere...(typical distance should be 2.2 A, if I remember correctly)...and the typical geometry would be octahedral (could be distorted sometime)...or very rarely tetrahedral (we found once..)..Try fitting Mg2+ along with waters...keeping the proper metal water distances and the coordination geometry...and then refine..Good luck...!!! [...][log in to unmask] |
Reply-To: | | [log in to unmask][log in to unmask]> wrote:
> Dear Jacob, > > Is it just that your system has run out of memory? If the jobs are > swapping heavily, that would lead to the behaviour you describe. > > Randy > > ----- > Randy J. Read > Department of Haematology, University of Cambridge > Cambridge Institute for Medical Research Tel: +44 1223 336500 > Wellcome Trust/MRC [...][log in to unmask] |
Date: | | Mon, 27 Jul 2015 07:03:39 +0000 |
Content-Type: | | multipart/alternative |
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