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A re-refinement of 4xan, hen egg white lysozyme (HEWL) with carboplatincrystallised in NaBr solution, has been made (Tanley et al 2016). This followsour Response article (Tanley et al 2015) to the Critique article of Shabalin etal 2015, suggesting the need for corrections to some solute moleculeinterpretations of electron density in 4xan and removal of an organic moiety asa ligand to the platinum ion coordinated to His15. We note Shabalin et al(2015) model of a chlorine in that density and a close by bromine at partialoccupancy to explain the shape. However, as the bromide concentration is inhuge excess over chloride (by 20 fold), we think that the 4yem Shabalin et al2015 interpretation highly unlikely, but nevertheless we still cannot offer anexplanation for that shape, confirming our earlier analysis described in Tanleyet al (2014). Following Shabalin et al (2015) reprocessing of the rawdiffraction data for 4g4a, we also redid the diffraction data processing for4xan to a higher resolution using EVAL (Schreurs et al 2010) concluding infavour of 1.3 Angstrom as the resolution limit and which is the basis for ourrevised PDB file for 4xan (5HMJ). It is very interesting that there is extraX-ray diffraction data from 1.47 to 1.30 Angstrom resolution e.g. with<I/sigma(I)> =0.39 and CC1/2 = 0.181 in the final shell (1.30 to 1.322Angstrom). In this arXiv article we document in detail our different solventand split occupancy side chain electron density interpretations as evidence forour statement of approach in our Response article (Tanley et al 2015). Ourcritical re-examination includes comparisons based on the 4xan diffraction dataimages reprocessing with three different software packages so as to evaluatethe possibility of variations in electron density interpretations due to that.Overall our finalised model (PDB code 5HMJ) is now improved over 4xan.

Re-refinement of 4xan: hen egg white lysozyme with carboplatin in sodium  bromide solution including details of solute, solvent, ion and split  occupancy amino acid electron density evidence