Bulk-solvent and overall scaling revisited: faster calculations, improved results

By Pavel V. Afonine, R. Grosse-Kunstleve, Paul D. Adams, Alexandre Urzhumtsev. 2013

77 citations recorded by the source corpus.

A fast analytical method for calculating mask-based bulk-solvent scale factors and overall anisotropic correction factors is introduced.

Subfields: Computational Theory and Mathematics, Materials Chemistry, Molecular Biology

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

1. Paul D. Adams
2. Randy J. Read
3. Pavel V. Afonine
4. T. C. Terwilliger
5. A. McCoy
6. Nigel W. Moriarty
7. M. Sammito
8. R. Oeffner

In Materials Chemistry

1. Paul D. Adams
2. Pavel V. Afonine
3. Randy J. Read
4. T. C. Terwilliger
5. Nigel W. Moriarty
6. T. Croll
7. A. McCoy
8. Jane S. Richardson

In Molecular Biology

1. Paul D. Adams
2. Pavel V. Afonine
3. Randy J. Read
4. T. C. Terwilliger
5. Nigel W. Moriarty
6. T. Croll
7. A. McCoy
8. Jane S. Richardson

Citations in the corpus

• Macromolecular structure determination using X-rays, neutrons and electrons: recent developments in Phenix (2019, methodology): “Each refinement run begins with bulk-solvent correction and anisotropic scaling (Afonine et al., 2005, 2013).”
• Polder maps: improving OMIT maps by excluding bulk solvent (2017, methodology): “These structure factors are then added together, scaled to Fobs as described in Afonine et al. (2013) and used for calculation of an mFobs DFmodel map. phenix.polder produces a reflection file with two sets of Fourier map coefficients.”