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How good are my data and what is the resolution?
Open accessAbstract
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.
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“Data processing was done using DIALS and merged and scaled using AIMLESS (39, 40).”
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Metadata
- Authors
- Evans, P. R., & Murshudov, G. N.
- Venue
- Acta Crystallographica Section D Biological Crystallography
- Published
- 2013-06-13
- Volume
- 69
- Issue
- 7
- Pages
- 1204-1214
- ISSN
- 0907-4449 (ISSN-L)
- OpenAlex
- W2110808180
- Cited by
- 4,697
- References
- 3
- FWCI
- 81.55
- Type
- journal article
- Language
- en
- Open access
- hybrid
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