Improved R-factors for diffraction data analysis in macromolecular crystallography.

by: K Diederichs, PA Karplus

Nature structural biology, Vol. 4, No. 4. (April 1997), pp. 269-275.

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Abstract

The quantity Rsym (also called Rmerge) is almost universally used for describing X-ray diffraction data quality. Here, we prove that Rsym is seriously flawed, because it has an implicit dependence on the redundance of the data. A corrected R-factor, Rmeas, is introduced as the equivalent robust indicator of data consistency. In addition, we introduce Rmrgd an R-factor that reflects the gain in accuracy upon averaging of equivalent reflections, as a useful indicator of the quality of reduced data. These new data quality indicators better reveal the benefits of highly redundant data and should stimulate improvements in data quality through increased merging of data from multiple crystals.

@article{citeulike:2695946, abstract = {The quantity Rsym (also called Rmerge) is almost universally used for describing X-ray diffraction data quality. Here, we prove that Rsym is seriously flawed, because it has an implicit dependence on the redundance of the data. A corrected R-factor, Rmeas, is introduced as the equivalent robust indicator of data consistency. In addition, we introduce Rmrgd an R-factor that reflects the gain in accuracy upon averaging of equivalent reflections, as a useful indicator of the quality of reduced data. These new data quality indicators better reveal the benefits of highly redundant data and should stimulate improvements in data quality through increased merging of data from multiple crystals.}, address = {Universit\"{a}t Konstanz, Fakult\"{a}t f\"{u}r Biologie, Germany.}, author = {Diederichs, K. and Karplus, P. A. }, citeulike-article-id = {2695946}, issn = {1072-8368}, journal = {Nature structural biology}, keywords = {protein\_structure\_validation, xtal\_software}, month = {April}, number = {4}, pages = {269--275}, posted-at = {2008-04-21 14:06:47}, priority = {2}, title = {Improved R-factors for diffraction data analysis in macromolecular crystallography.}, url = {http://view.ncbi.nlm.nih.gov/pubmed/9095194}, volume = {4}, year = {1997} }

RIS record

TY - JOUR ID - citeulike:2695946 L3 - citeulike-article-id:2695946 TI - Improved R-factors for diffraction data analysis in macromolecular crystallography. JF - Nature structural biology VL - 4 IS - 4 SP - 269 EP - 275 AD - Universität Konstanz, Fakultät für Biologie, Germany. SN - 1072-8368 N2 - The quantity Rsym (also called Rmerge) is almost universally used for describing X-ray diffraction data quality. Here, we prove that Rsym is seriously flawed, because it has an implicit dependence on the redundance of the data. A corrected R-factor, Rmeas, is introduced as the equivalent robust indicator of data consistency. In addition, we introduce Rmrgd an R-factor that reflects the gain in accuracy upon averaging of equivalent reflections, as a useful indicator of the quality of reduced data. These new data quality indicators better reveal the benefits of highly redundant data and should stimulate improvements in data quality through increased merging of data from multiple crystals. KW - protein_structure_validation KW - xtal_software AU - Diederichs, K AU - Karplus, PA PY - 1997/04// UR - http://view.ncbi.nlm.nih.gov/pubmed/9095194 ER -

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