A general technique to obtain hydrogen atom positions and ADP’s from X-ray Crystallography

Date & time

2–3pm 20 June 2014


Building 138, Seminar Room 3.105


Assoc/Prof Dylan Jayatilaka


 Gavin Perri

It has generally been though impossible to obtain hydrogen atom positions from X-ray crystallography owing to the fact that they only have one electron and thus hardly scatter X radiation. However, by using structure factors obtained from ab initio calculations, tailor made to the local environment of the molecular crystal, these measurements can be made without resorting to neutron diffraction. The precision is on a par with these measurements. The prospect for making this a general purpose method for chemical crystallography will be discussed, as will the application to protein systems.

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