Received 14 September 1998 Accepted 15 January 1999 | Thomas C. Terwilliger and Joel Berendzen
The paper discusses the development of an automated system, SOLVE, for solving macromolecular structures using multiple isomorphous replacement (MIR) or multiwavelength anomalous scattering (MAD) X-ray data. The authors have developed a set of criteria to evaluate the quality of heavy-atom partial solutions, which have been integrated into the SOLVE software. This allows the structure-solution process to be automated, significantly reducing the time and subjectivity required for manual evaluation. The SOLVE software has successfully solved MAD data sets with up to 52 selenium sites in the asymmetric unit. The automated structure-solution process is a crucial step towards fully automated structure determination, model building, and refinement, which is necessary for genomic-scale structure determinations. The paper also outlines the detailed steps and algorithms used in the SOLVE procedure, including data scaling, Patterson function calculation, heavy-atom structure optimization, and electron-density map calculation. The effectiveness of the scoring criteria is evaluated using model data, and the results show that the overall Z score is a reliable measure of solution quality.The paper discusses the development of an automated system, SOLVE, for solving macromolecular structures using multiple isomorphous replacement (MIR) or multiwavelength anomalous scattering (MAD) X-ray data. The authors have developed a set of criteria to evaluate the quality of heavy-atom partial solutions, which have been integrated into the SOLVE software. This allows the structure-solution process to be automated, significantly reducing the time and subjectivity required for manual evaluation. The SOLVE software has successfully solved MAD data sets with up to 52 selenium sites in the asymmetric unit. The automated structure-solution process is a crucial step towards fully automated structure determination, model building, and refinement, which is necessary for genomic-scale structure determinations. The paper also outlines the detailed steps and algorithms used in the SOLVE procedure, including data scaling, Patterson function calculation, heavy-atom structure optimization, and electron-density map calculation. The effectiveness of the scoring criteria is evaluated using model data, and the results show that the overall Z score is a reliable measure of solution quality.