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Title: Can I solve my structure by SAD phasing? Planning an experiment, scaling data and evaluating the useful anomalous correlation and anomalous signal

A key challenge in the SAD phasing method is solving a structure when the anomalous signal-to-noise ratio is low. Here, we describe algorithms and tools for evaluating and optimizing the useful anomalous correlation and the anomalous signal in a SAD experiment. A simple theoretical framework [Terwilliger et al.(2016),Acta Cryst.D72, 346–358] is used to develop methods for planning a SAD experiment, scaling SAD data sets and estimating the useful anomalous correlation and anomalous signal in a SAD data set. Thephenix.plan_sad_experimenttool uses a database of solved and unsolved SAD data sets and the expected characteristics of a SAD data set to estimate the probability that the anomalous substructure will be found in the SAD experiment and the expected map quality that would be obtained if the substructure were found. Thephenix.scale_and_mergetool scales unmerged SAD data from one or more crystals using local scaling and optimizes the anomalous signal by identifying the systematic differences among data sets, and thephenix.anomalous_signaltool estimates the useful anomalous correlation and anomalous signal after collecting SAD data and estimates the probability that the data set can be solved and the likely figure of merit of phasing.
 [1] ;  [2] ;  [1] ;  [3] ;  [4] ;  [4] ;  [3]
  1. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
  2. Univ. of Cambridge (United Kingdom)
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
  4. Univ. of Michigan, Ann Arbor, MI (United States)
Publication Date:
Report Number(s):
Journal ID: ISSN 2059-7983; ACSDAD; PII: S2059798315019403
Grant/Contract Number:
AC52-06NA25396; AC02-05CH11231; P01GM063210; P01AI055672
Accepted Manuscript
Journal Name:
Acta Crystallographica. Section D. Structural Biology
Additional Journal Information:
Journal Volume: 72; Journal Issue: 3; Journal ID: ISSN 2059-7983
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
Country of Publication:
United States
59 BASIC BIOLOGICAL SCIENCES; SAD phasing; anomalous signal; experimental design
OSTI Identifier: