The minimization of errors in the molecular replacement structure solution; the effect of the errors on the least-squares refinement progress (original) (raw)

The molecular replacement method (MR) is likely to cause significant systematic errors in the analysed structure. These errors are not always corrected automatically during least-squares refinement. It is therefore crucial that both the orientation and translation parameters are optimized before refinement is undertaken. The techniques used to achieve this depend either on the rigid-body refinement concept or on a six-dimensional _R_-factor minimization and all are expensive and time consuming. A simple procedure to refine the molecular replacement structure solution parameters is shown. It uses the existing restrained least-squares method, requires no new software, and is shown to be very effective.