On Mon, Jan 30, 2012 at 3:43 AM, Simon Kolstoe
I see from a quick google that it is possible to pick my Rfree's using thin resolution shells (coz I've got 20 fold NCS), however as I am someone who tries to avoid the GUI where at all possible,
Why? Some things are simply easier to do in the GUI, or at least more obvious - otherwise we wouldn't bother writing one.
could someone let me know what the command line way of doing this is?
In phenix.refine, you probably want something like this (some parameters optional, but the defaults are probably not what most people expect): xray_data.r_free_flags.generate=True xray_data.r_free_flags.fraction=0.05 xray_data.r_free_flags.max_free=None xray_data.r_free_flags.use_dataman_shells=True xray_data.r_free_flags.n_shells=20 Randy and Paul claim that this doesn't help very much with the NCS issue, however. -Nat