Coherent diffraction imaging: consistency of the assembled three-dimensional distribution.

Area of Science:

• * Physics and Chemistry
• * Structural Biology
• * Materials Science

Background:

• * X-ray free-electron lasers (XFELs) provide ultrashort pulses capable of capturing diffraction data before radiation damage occurs.
• * Coherent diffraction imaging (CDI) reconstructs particle or molecular structures at nano- to atomic scales using thousands of diffraction patterns.
• * Validating the consistency between assembled 3D reciprocal-space data and measured diffraction patterns is crucial but challenging.

Purpose of the Study:

• * To develop a reliable method for validating the consistency of 3D reciprocal-space intensity distributions in CDI experiments.
• * To ensure the accuracy of structural information obtained from XFEL diffraction data.

Main Methods:

• * Utilizing correlation maps derived from diffraction data.
• * Calculating a single parameter from these correlation maps.
• * Applying these tools to assess the fidelity of the assembled 3D intensity distribution.

Main Results:

• * Demonstrated that correlation maps and a derived parameter can reliably validate the consistency of 3D reciprocal-space data.
• * Provided a quantitative measure to confirm the integrity of the assembled diffraction patterns.
• * Established a robust quality control for structural determination in CDI.

Conclusions:

• * The proposed method using correlation maps offers a reliable validation of 3D intensity distributions in CDI.
• * This validation is essential for accurate nanoscale and atomic-scale structure determination from XFEL data.
• * The findings enhance the trustworthiness of structural results obtained through coherent diffraction imaging.