Introducing the Single-Atom Real-Space Global Minimization Method for Solving Small Structures in Single Crystal X-ray Crystallography

Abstract

A new method for solving small X-ray structures with up to couple of hundreds of atoms in the unit cell has been developed. The method works by locating atoms one-by-one via global minimization of a newly defined single-atom R1 factor in real-space. In total forty test cases (of twenty samples), every resulting model has at least 52% atoms located correctly, and in more than half of the cases this percentage is 90% and higher. For most heavier-atoms-containing (heavier than Si) small structures it is sufficient to use a single-solution strategy (using the as-collected reflection intensities). But for most lighter-atoms-only (C, N, O and F) small structures it is necessary to try multi-solution strategy: try different B values for modifying the reflection intensities by multiplying them with exp(B s2) before feeding to the method, where s = sin{\theta}/{\lambda}, and pick the best solution. This method has been demonstrated to be very effective for locating heavier atoms, so, it has potential applications in macromolecular crystallography by assisting determination of heavy-atom substructures.