Inter-Bragg crystallographic phase retrieval from shape transforms, stacking faults and substitutional disorder.

Area of Science:

• Crystallography
• X-ray diffraction
• Materials science

Background:

• The crystallographic phase problem is a major hurdle in determining molecular structures.
• Traditional methods rely on Bragg peaks, but inter-Bragg intensities offer additional information.

Purpose of the Study:

• To describe the current best implementation of "shape-transform phasing."
• To demonstrate how crystal defects can be modeled using this approach.
• To recover molecular structures from inter-Bragg intensities.

Main Methods:

• Utilizing intensities between Bragg peaks (inter-Bragg intensities).
• Applying a lattice occupancy formalism.
• Modeling crystal defects within the shape-transform phasing framework.

Main Results:

• The current implementation of shape-transform phasing is described.
• Crystal defects can be modeled using inter-Bragg intensities.
• Molecular structures can be recovered by analyzing these intensities.

Conclusions:

• Shape-transform phasing, utilizing inter-Bragg intensities, offers a powerful method for solving the crystallographic phase problem.
• The inclusion of crystal defect modeling enhances the applicability of this technique.
• This approach provides a novel way to recover molecular structures.