[phenixbb] is derivative data useful for looking for the missing part of the model?
Thomas C. Terwilliger
terwilliger at lanl.gov
Tue Jun 15 18:54:24 PDT 2010
Yes, you can do that. It requires one extra step to do the combination.
You need to make a script like the one below (see
All the best,
Merging phase sets with different origins
You can merge phase sets with different origins with this script. It uses
an FFT convolution to find the best allowed offset between the maps
calculated with the two phase sets. Merging the files REQUIRES HL
coefficients (see above for generating them if you do not have them).
Note: the FP and SIGFP in the output file will come from the hklin file
NOT the hklmerge file:
hklin random_1_hl.mtz ! File with target map (fixed)
labin FP=FP PHIB=PHIM FOM=FOMM HLA=HLAM HLB=HLBM HLC=HLCM HLD=HLDM
hklmerge random_2_hl.mtz ! File to be offset
labmerge FP=FP PHIB=PHIM FOM=FOMM HLA=HLAM HLB=HLBM HLC=HLCM HLD=HLDM
hkl_offset_file resolve_off.mtz ! The hklmerge file, offset all by itself
hkl_merge_file resolve_merge.mtz ! The hklmerge file offset, then merged
>> Thanks so much!It looks promising.
>> If I have two or more derivative data and want to combine all these
>> information. Can I just do MRSAD individually for each dataset, and
>> combine them?
>> ÒýÓÃ Nathaniel Echols <nechols at lbl.gov>£º
>>> On Tue, Jun 15, 2010 at 4:03 PM, Francis E Reyes
>>> <Francis.Reyes at colorado.edu
>>>> Using the model to find the heavy atom sites and then calculating
>>>> phases on
>>>> those sites (without model) might help. ( I believe phenix will output
>>>> phase combined map (model + experimental phases)).
>>> Correct, this is the default behavior if you provide a model directly to
>>> AutoSol (or Phaser). There is however a semi-automatic way to use the
>>> phases to find sites without biasing the experimental map; see the
>>> documentation here:
>>> (The AutoBuild step is optional - you could just look at the
>>> density-modified map after AutoSol is done.)
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