Notes

⁺These authors contributed equally to this work.

⁺⁺These authors contributed equally to this work.

¹The first and third contribution to the crystal electron density are the familiar contributions present in all macromolecular refinement programs, while the second is to date present in BUSTER only.

²For a recent illustration of the use of the Babinet principle in bulk-solvent correction, see Guo et al. (2000).

³If the partial structure is used instead of the model for the whole macromolecule, the solvent envelope will overlap with the missing structure regions.

⁴This approach makes the BUSTER-TNT bulk-solvent correction less adequate after rigid-body refinement, when the atomic shifts are usually large.

⁵Only when the model is complete and fairly error free can the magnitudes of model and observation uncertainties be comparable.

⁶Evaluation of the statistics is not performed with a generalized approach (Cowtan, 2002); rather we use conventional binning of reciprocal space in d² intervals. Two distinct binnings are effected: a coarser one for overall statistics and another with smaller bin widths for free- and working-sets statistics.

⁷Calls to the CCP4 program NCSMASK (Collaborative Computational Project, Number 4, 1994) are used to perform any masking steps needed, while any blurring steps are carried out within BUSTER

⁸The dependence on the variance is not completely neglected, as an entrainment factor is added to