The slip-and-slide algorithm: a refinement protocol for detector geometry.

Journal of Synchrotron Radiation
Helen Mary Ginn, David I Stuart

Abstract

Geometry correction is traditionally plagued by mis-fitting of correlated parameters, leading to local minima which prevent further improvements. Segmented detectors pose an enhanced risk of mis-fitting: even a minor confusion of detector distance and panel separation can prevent improvement in data quality. The slip-and-slide algorithm breaks down effects of the correlated parameters and their associated target functions in a fundamental shift in the approach to the problem. Parameters are never refined against the components of the data to which they are insensitive, providing a dramatic boost in the exploitation of information from a very small number of diffraction patterns. This algorithm can be applied to exploit the adherence of the spot-finding results prior to indexing to a given lattice using unit-cell dimensions as a restraint. Alternatively, it can be applied to the predicted spot locations and the observed reflection positions after indexing from a smaller number of images. Thus, the indexing rate can be boosted by 5.8% using geometry refinement from only 125 indexed patterns or 500 unindexed patterns. In one example of cypovirus type 17 polyhedrin diffraction at the Linac Coherent Light Source, this geometry refin...Continue Reading

Citations

Mar 2, 2019·Acta Crystallographica. Section D, Structural Biology·Thomas A White
Oct 4, 2018·Nature Communications·Max O WiedornAnton Barty
Jun 27, 2019·Journal of Applied Crystallography·Xuanxuan LiHaiguang Liu
Sep 11, 2018·Acta Crystallographica. Section D, Structural Biology·Aaron S BrewsterNicholas K Sauter

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Methods Mentioned

BETA
X-ray

Software Mentioned

TakeTwo
geoptimiser
DIALS
xfel
cctbx
CrystFEL
Truncate
cppxfel
ANODE

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