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Monitoring protein precipitates by in-house X-ray powder diffraction

Published online by Cambridge University Press:  14 November 2013

Kenny Ståhl ,
Christian G. Frankær ,
Jakob Petersen  and
Pernille Harris
Kenny Ståhl*
Affiliation:
Department of Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
Christian G. Frankær
Affiliation:
Department of Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
Jakob Petersen
Affiliation:
Department of Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
Pernille Harris
Affiliation:
Department of Chemistry, Technical University of Denmark, DK-2800 Kgs. Lyngby, Denmark
*
a) Author to whom correspondence should be addressed. Electronic mail: kenny@kemi.dtu.dk
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Abstract

Powder diffraction from protein powders using in-house diffractometers is an effective tool for identification and monitoring of protein crystal forms and artifacts. As an alternative to conventional powder diffractometers a single crystal diffractometer equipped with an X-ray micro-source can be used to collect powder patterns from 1 µl samples. Using a small-angle X-ray scattering (SAXS) camera it is possible to collect data within minutes. A streamlined program has been developed for the calculation of powder patterns from pdb-coordinates, and includes correction for bulk-solvent. A number of such calculated powder patterns from insulin and lysozyme have been included in the powder diffraction database and successfully used for search-match identification. However, the fit could be much improved if peak asymmetry and multiple bulk-solvent corrections were included. When including a large number of protein data sets in the database some problems can be foreseen due to the large number of overlapping peaks in the low-angle region, and small differences in unit cell parameters between pdb-data and powder data. It is suggested that protein entries are supplied with more searchable keywords as protein name, protein type, molecular weight, source organism etc. in order to limit possible hits.

Keywords

protein powderfingerprintingsearch-matchsolvent correctionlysozymeinsulin
Type
Technical Articles
Information
Powder Diffraction , Volume 28 , Supplement S2 , September 2013 , pp. S458 - S469
Copyright
Copyright © International Centre for Diffraction Data 2013 

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