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
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