Could someone point me to some standards for data quality, especially for publishing structures? I'm wondering in particular about highest shell completeness, multiplicity, sigma and Rmerge.
A co-worker pointed me to a '97 article by Kleywegt and Jones: http://xray.bmc.uu.se/gerard/gmrp/gmrp.html "To decide at which shell to cut off the resolution, we nowadays tend to use the following criteria for the highest shell: completeness > 80 %, multiplicity > 2, more than 60 % of the reflections with I > 3 sigma(I), and Rmerge < 40 %. In our opinion, it is better to have a good 1.8 Å structure, than a poor 1.637 Å structure." Are these recommendations still valid with maximum likelihood methods? We tend to use more data, especially in terms of the Rmerge and sigma cuttoff. Thanks in advance, Shane Atwell
