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Acta Crystallogr D Biol Crystallogr. 2013 Jul;69(Pt 7):1204-14. doi: 10.1107/S0907444913000061. Epub 2013 Jun 13.

How good are my data and what is the resolution?

Author information

1
MRC Laboratory of Molecular Biology, Hills Road, Cambridge CB2 0QH, England. pre@mrc-lmb.cam.ac.uk

Abstract

Following integration of the observed diffraction spots, the process of `data reduction' initially aims to determine the point-group symmetry of the data and the likely space group. This can be performed with the program POINTLESS. The scaling program then puts all the measurements on a common scale, averages measurements of symmetry-related reflections (using the symmetry determined previously) and produces many statistics that provide the first important measures of data quality. A new scaling program, AIMLESS, implements scaling models similar to those in SCALA but adds some additional analyses. From the analyses, a number of decisions can be made about the quality of the data and whether some measurements should be discarded. The effective `resolution' of a data set is a difficult and possibly contentious question (particularly with referees of papers) and this is discussed in the light of tests comparing the data-processing statistics with trials of refinement against observed and simulated data, and automated model-building and comparison of maps calculated with different resolution limits. These trials show that adding weak high-resolution data beyond the commonly used limits may make some improvement and does no harm.

KEYWORDS:

data reduction; data scaling; data statistics; software

PMID:
23793146
PMCID:
PMC3689523
DOI:
10.1107/S0907444913000061
[Indexed for MEDLINE]
Free PMC Article

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