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We focus mainly on non-H clashes.
Careful inspection of H-clashes can sometimes lead to an improvement of the structure (better conformer). Very often we find the listed H-clashes "unavoidable", i.e. under the given data and converged refinement we cannot do anything anyway. So a very serious H-clash is checked, otherwise mostly not.

Jan Dohnalek



On Fri, Aug 17, 2018 at 6:27 PM Firdous Tarique <[log in to unmask]> wrote:
Hello everyone.

I have a basic question. When a validation report of a coordinate is generated we often come across a term known as "Too-Close Contacts". 
First of all can somebody please explain me what is the shortest interatomic distance between the two atoms which is permissible ?
 Next, in this list there are Non-H and H columns list, their Interatomic distance and Clash overlap. I could see  two types of clashes in my validation report. One in which interatomic distance between the two atom (one is always a modeled  H) ranges from 1.7-2.4A, and clash overlap from 04-1.0. The other in which the interatomic distance between two atom is greater than 2.2A and the clash overlap is between 0.4-0.6 (always between two non H-atoms).

So my question is that out of so many clashes shown in the list which are one which actually need to be fixed and can't be ignored specially because one of my ligand is an amino acid which is showing lots of these H clashes (interatomic distance less than 1.5A).

Regards

Kahkashan




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--
Jan Dohnalek, Ph.D
Institute of Biotechnology
Academy of Sciences of the Czech Republic
Biocev
Prumyslova 595
252 50 Vestec near Prague
Czech Republic

Tel. +420 325 873 758


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