Measuring and using information gained by observing diffraction data

Read, R.J.; Oeffner, R.D.; McCoy, A.J.

doi:10.1107/S2059798320001588

Acta Crystallographica Section D
Acta Crystallographica
Section D STRUCTURAL BIOLOGY

IUCr IT WDC

home archive editors for authors for readers submit subscribe open access

view article

Figure 4
LLG as a function of the calculated normalized intensity, Z_C, for several levels of information gain. In each case the observed normalized intensity, Z_O, is 2.0 and the value of σ_A is 0.8, which would correspond, for instance, to an r.m.s. error of 0.4 Å for a model at a resolution of 2.2 Å. The LLG computed with the formula for LLGI (Read & McCoy, 2016

) is shown in blue and the LLG computed with the inflated-variance Rice function LLG_FW is shown in orange. (a) Information gain is 0.01 bits, corresponding to $[\sigma_{Z_{\rm O}}]$ = 2.57, E_FW = 0.91, $[{\sigma _{{E_{\rm FW}}}}]$ = 0.44. (b) Information gain is 0.1 bits, corresponding to $[\sigma_{Z_{\rm O}}]$ = 1.33, E_FW = 0.99, $[\sigma_{E_{\rm FW}}]$ = 0.41. (c) Information gain is 1 bit, corresponding to $[\sigma_{Z_{\rm O}}]$ = 0.63, E_FW = 1.25, $[\sigma_{E_{\rm FW}}]$ = 0.26. (d) Information gain is 3 bits, corresponding to $[\sigma_{Z_{\rm O}}]$ = 0.21, E_FW = 1.40, $[\sigma_{E_{\rm FW}}]$ = 0.08.

STRUCTURAL
BIOLOGY

ISSN: 2059-7983

Volume 76| Part 3| March 2020| Pages 238-247

https://doi.org/10.1107/S2059798320001588

Open

access

Follow Acta Cryst. D

Search IUCr Journals		doi		Advanced search
Author		volume	page