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The structures are correct. BCHBZP01 (0.26??) (Sergeev et al., 2010 ?). After energy minimization the structure, Duvelisib including the unit cell, is fairly different. The published structure and Rietveld refinement, however, appear to be correct. IHESUJ (0.26??) (Chernyshev et al., 2002 ?). The unit cell does not change. The diffraction data suffers from severe preferred orientation [March�CDollase parameter r > 1.6 in the (010) direction]. The structure is correct. zb5033_FormX (0.26??) (Zvirgzdins et al., 2014 ?). Re-refinement against the original data yields a structure that is essentially identical with the energy-minimized structure with an r.m.s. value of 0.10??. The structure is correct, the re-refined structure can be found in the supporting information. FOMNAX (0.27??) (Papoular et al., 2005 ?). The geometries of the two molecules in the asymmetric unit changed upon energy minimization. In the published structure, the O atom bends out of the plane of the five-membered ring, whereas in the minimized structure a C atom bends out of the plane. It is mentioned in the original publication that quantum-mechanical calculations on the molecule in vacuum had indeed favoured the geometry consistent with our solid-state calculations and contradicting the published structure. The Rietveld refinement is made more PRDX4 difficult by the 2�� step size, which at 0.029�� was slightly too large for the narrow peaks of the high-resolution instrument; as a result, the peak shape appears to be undersampled. Moreover, the diffraction data suffer from severe preferred orientation [March�CDollase parameter r > 1.7 in the (011) direction]. Rietveld refinement with TOPAS shows that the energy-minimized structure agrees very well with the experimental data, with an r.m.s. of DNA Damage inhibitor only 0.11??. The corrected structure can be found in the supporting information. WUBDOM (0.28??) (Ivashevskaja et al., 2002 ?). The infinite hydrogen-bonded chains can run in two directions, theoretically introducing an ambiguity. Both models were energy-minimized and both have the same energy and the same positions for the non-H atoms: the H atoms are disordered over two positions. However, this does not explain the slightly higher r.m.s. value of the non-H atoms. Re-refinement against the original data yields a structure that is essentially identical with the energy-minimized structure with an r.m.s. value of 0.08??. The original Rietveld refinement might have been hampered by the presence of some preferred orientation [March�CDollase parameter r = 0.93 in the (010) direction]. The structure is correct, the re-refined structure can be found in the supporting information. HUWRUN (0.29??) and HUWSAU (0.26??) (Lasocha et al., 2010 ?). The unit cell does not change, the Rietveld refinement was hampered by preferred orientation and it appears that peak asymmetry was not modelled. The crystal structures are correct. MAQDAJ (0.29??) (Kaduk, 2000 ?).