You can use Refmac to take your SAD information (F+ and F-), heavy atom
and MR model directly and refine both your Se sites and your MR model
simultaneously. This function in Refmac has been around for 'more years'
and is what has been re-implemented in a mathematically equivalent form in
Phaser - but, Phaser's re-implementation does not allow for simulataneous
refinement.
|