Hi,
I want to use phenix to refine a model right after autobuild with the following script:
phenix.refine xray_data.file_name=exptl_
fobs_phases_freeR_flags.mtz overall_best-090903a.pdb strategy=rigid_body+individual_sites simulated_annealing=true simulated_annealing.start_temperature=8000 sites.rigid_body="chain A" sites.rigid_body="chain B"
However, the program says "
F-obs:
exptl_fobs_phases_freeR_flags.mtz:FP,SIGFP
If previously used R-free flags are available run this command again
with the name of the file containing the original flags as an
additional input. If the structure was never refined before, or if the
original R-free flags are unrecoverable, run this command again with
the additional definition:
refinement.input.xray_data.r_free_flags.generate=True
when I use phenix.mtz.dump exptl_fobs_phases_freeR_flags.mtz, it indicates that it has FreeR_flag=1. Can anyone tell me why there is FreeR_flag in my data, while the refinement program does not recognize it?
label #valid %valid min max type
H 35619 100.00% 0.00 22.00 H: index h,k,l
K 35619 100.00% 0.00 45.00 H: index h,k,l
L 35619 100.00% -33.00 33.00 H: index h,k,l
FP 35619 100.00% 0.00 114.22 F: amplitude
SIGFP 35619 100.00% 0.15 6.13 Q: standard deviation
PHIM 35619 100.00% 0.00 0.00 P: phase angle in degrees
FOMM 35619 100.00% 0.00 0.00 W: weight (of some sort)
FreeR_flag 35619 100.00% 0.00 1.00 I: integer
FC 35619 100.00% 0.00 0.00 F: amplitude