Dear Jerry, On Tue, Aug 17, 2010 at 04:26:14PM -0700, Jerry McCully wrote: > Dear All: > > I am currently using autoBuster to refine my structure. I notice that > autobuster generates a new column in the MTZ data file with the label of > "FreeR_flag". > > Because my MTZ file has already had the FreeRflag, I am wondering whether > autoBuster generated a new set of Rfreeflags of just renamed the existing > FreeRflags. > > Can anyone give some comments?
Yes, it created a new column because the existing one has a label different from the supported ones - see: http://www.globalphasing.com/buster/manual/autobuster/manual/appendix1.html#SetvarParameter_ColumnName_FreeR_flag_allowed What you could do is to add the following line to a ~/.autoBUSTER file: ColumnName_FreeR_flag_allowed=" I FreeR_flag| I FREE| I FreeRflag" Or use this on the command-line: % refine ColumnName_FreeR_flag_allowed=" I FreeRflag" \ -p some.pdb -m other.mtz ... Both should work. Alternatively you might want to use the more common (?) labels "FREE" or "FreeR_flag" when you create your MTZ file. Cheers Clemens PS: for BUSTER questions you can also use buster-deve...@globalphasing.com -- *************************************************************** * Clemens Vonrhein, Ph.D. vonrhein AT GlobalPhasing DOT com * * Global Phasing Ltd. * Sheraton House, Castle Park * Cambridge CB3 0AX, UK *-------------------------------------------------------------- * BUSTER Development Group (http://www.globalphasing.com) ***************************************************************
