Metrics for comparison of crystallographic maps
Numerical comparison of crystallographic contour maps is used extensively in structure solution and model refinement, analysis and validation. However, traditional metrics such as the map correlation coefficient (map CC, real-space CC or RSCC) sometimes contradict the results of visual assessment of the corresponding maps. This article explains such apparent contradictions and suggests new metrics and tools to compare crystallographic contour maps. The key to the new methods is rank scaling of the Fourier syntheses. The new metrics are complementary to the usual map CC and can be more helpful in map comparison, in particular when only some of their aspects, such as regions of high density, are of interest.
- Univ. de Strasbourg, Illkirch (France). Centre for Integrative Biology; Univ. de Lorraine, Nancy (France). Faculte des Sciences et Technologies.
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Russian Academy of Sciences (RAS), Pushchino (Russian Federation). Inst. of Matematical Problems of Biology.
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Lawrence Berkeley National Lab., CA (United States); Univ. of California, Berkeley, CA (United States). Dept. of Bioengineering.
- Publication Date:
- Report Number(s):
Journal ID: ISSN 1399-0047; ABCRE6; PII: S1399004714016289
- Grant/Contract Number:
- AC02-05CH11231; AC52-06NA25396
- Accepted Manuscript
- Journal Name:
- Acta Crystallographica. Section D: Biological Crystallography (Online)
- Additional Journal Information:
- Journal Name: Acta Crystallographica. Section D: Biological Crystallography (Online); Journal Volume: 70; Journal Issue: 10; Journal ID: ISSN 1399-0047
- International Union of Crystallography
- Research Org:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Sponsoring Org:
- Country of Publication:
- United States
- 36 MATERIALS SCIENCE; Fourier syntheses; crystallographic contour maps; map comparison; sigma scale; rank scaling; correlation coefficients; 59 BASIC BIOLOGICAL SCIENCES; 97 MATHEMATICS AND COMPUTING
- OSTI Identifier:
- Alternate Identifier(s):
- OSTI ID: 1321738