Method for identifying molecular structure

A method for using a kit for a structural analysis of a test molecule with an X-ray or a neutron beam, comprising:

• providing the kit comprising:
• a metal complex capable of including the test molecule;
• and
• a crystallization solvent;
• and
• carrying out steps for the structural analysis of the test molecule with the X-ray or the neutron beam, the steps for the structural analysis comprising:
• (A) mixing together a sample containing the test molecule, the metal complex capable of including the test molecule, and the crystallization solvent to generate a test molecule-metal complex inclusion body;
• (B) dispensing an inclusion solution containing the test molecule-metal complex inclusion body to prepare a plurality of independent crystallization solutions at least including a first crystallization solution and a second crystallization solution;
• (C) generating a plurality of crystals of the test molecule-metal complex inclusion body in the plurality of independent crystallization solutions under similar or different crystallization conditions;
• (D) screening the plurality of crystals of the test molecule-metal complex inclusion body generated in the step (C) to select a targeted crystal;
• (E) irradiating the targeted crystal with an X-ray or a neutron beam to acquire diffraction data;
• and
• (F) analyzing the diffraction data to determine a structure of the test molecule.