Supporting crystallographic CIF files for: Protein recognition and assembly by a phosphocavitand

This repository contains CIF file for pctx – Tris cocrystal. It may be opened in Mercury (CSD) or used in SHELXL-based crystallographic workflows.The dataset represents pctx Tris cocrystal structure. The structure of the pctx – Tris crystal was solved in SHELXT and refined in SHELXL within the Olex2 software suite. Refinement was based on F2 for all reflections, except those with negative intensities. Weighted R-factors (wR) and all goodness-of-fit values (S) were based on F2, whereas conventional R-factors were based on amplitudes, with F set to zero for negative F2. The atomic scattering factors were obtained from the International Tables for Crystallography. Diffuse electron density features (identified as low electron density peaks) were observed in the difference Fourier maps. These features are attributed to water molecules and ammonium cations. Despite multiple trial refinements, attempts to model these features as low-occupancy sites were unsuccessful. Consequently, the data were processed using the PLATON SQUEEZE method prior to final refinement. A solvent mask was calculated, revealing 227 electrons in two voids per unit cell with a total volume of 472 ų. This mask is consistent with the presence of 2 × NH4+ and 9.5 × H2O per asymmetric unit, together accounting for 234 electrons per unit cell.