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 ######################################################################## To unsubscribe from the CCP4BB list, click the following link: https://www.jiscmail.ac.uk/cgi-bin/webadmin?SUBED1=CCP4BB&A=1
