HASSP and HEAVY: Tools for automated heavy atom searches and refinement

摘要

In this tutorial, a simple example using model data for one derivative with anomalous information will be used to demonstrate the use of HASSP and HEAVY in heavy atom determination and refinement. The data used here will actually be based on model MAD data that has been converted to MIR format using MADMRG, but the treatment is identical to that for any other SIR+anomalous data. The data and most of the programs discussed here can be obtained by e-mail from 'terwil prov2.lanl.gov' along with VAX-specific command files to run the data through. (ERA citation 19:031688)