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Direct-method SAD phasing with partial-structure iteration: towards automation.

J W Wang¹, J R Chen, Y X Gu

¹Institute of Physics, Chinese Academy of Sciences, Beijing 100080, People's Republic of China.

Acta Crystallographica. Section D, Biological Crystallography

|October 27, 2004

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This study enhances single-wavelength anomalous diffraction (SAD) phasing by incorporating partial structure information into the Sim-weighting term, improving phasing power and aiding automatic model building for protein structures.

Area of Science:

Crystallography
Structural Biology
Biophysics

Background:

The Fan & Gu probability formula for direct-method single-wavelength anomalous diffraction (SAD) phasing utilizes a Sim-weighting term.
Traditionally, this term only included substructure information of anomalous scatterers.

Purpose of the Study:

To improve the phasing power of SAD phasing by incorporating partial structure information.
To enhance automatic model building when initial structure solutions yield only fragments.

Main Methods:

The study refines the Sim-weighting term in the SAD probability formula by feeding back partial structure information.
The enhanced method was tested using experimental SAD data from two known proteins.

Main Results:

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Incorporating partial structure information into the Sim-weighting term significantly strengthens phasing power.
This approach facilitates subsequent automatic model building, especially when dealing with incomplete structures.

Conclusions:

The refined SAD phasing method offers a robust strategy for solving complex protein structures.
This advancement is particularly beneficial in cases where initial crystallographic data leads to fragmented structural models.