Evaluation of accurate integrated intensities in X-ray diffriction through profile prediction: extension of the EVAL14 principle (UPC.6148)

Project nummer: upc6148

Omschrijving van het onderzoek

X-ray crystallography is one of the main methods to elucidate the three dimensional structure of (Marco) molecules. Many questions of biological or chemical interest can be answered by studying the 3D-structure of molecules. The accuracy of the structure determination of these molecules through X-ray diffraction of single crystals relies heavily on the accuracy of the integrated diffraction intensities. During many years these intensities were obtained by considering a diffraction peak as a superposition on a (flat) background and a crucial point in the procedure was to find the correct reflection boundary in which the intensity was integrated, so as to obtain the highest possible signal-to-noise ratio. Recently, in our lab, a procedure, EVAL14, was developed that does this in an optimal way and in a practical could deal with problematic cases.
The goal of the present project is to develop and implement a profile prediction technique based on EVAL14 principle into an integrated software package (EVAL15). The present EVAL14 procedure is part of EVAL/COLLECT software distributed by Bruker.

Gebruikers

Five companies are involved in this project.

Projectleider

Dr. L.M.J. Kroon-Batenburg

Universiteit Utrecht
Vakgroep Kristal-

Padualaan 8
3584 CH Utrecht

Status van het project

Gestart	: 01-01-2004
Einddatum	: 01-01-2008

Trefwoorden

Diffractie, Fiber, Proteins, Singel crystals, X-ray diffraction.

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