Diamonds in the rough: a strong case for the inclusion of weak-intensity X-ray diffraction data.

ABSTRACT: Overwhelming evidence exists to show that the inclusion of weak-intensity, high-resolution X-ray diffraction data helps improve the refinement of atomic models by imposing strong constraints on individual and overall temperature B factors and thus the quality of crystal structures. Some researchers consider these data to be of little value and opt to discard them during data processing, particularly at medium and low resolution, at which individual B factors of atomic models cannot be refined. Here, new evidence is provided to show that the inclusion of these data helps to improve the quality of experimental phases by imposing proper constraints on electron-density models during noncrystallographic symmetry (NCS) averaging. Using electron-density correlation coefficients as criteria, the r

SUBMITTER: Wang J 

PROVIDER: S-EPMC4014128 | biostudies-literature | 2014 May

REPOSITORIES: biostudies-literature