[phenixbb] Analyzing MIR datasets

Rajagopalan, Senapathy SRajagopalan at tmhs.org
Thu Nov 5 14:43:24 PST 2009

Hi All,

I am a new user to Phenix and am trying to process MIR datasets from a parameter file typing 'phenix.autosol mir.eff' and keep running into the error message saying:

Possible choices:

Please use scaling.input.xray_data.obs_labels
to specify an unambiguous substring of the target label.

Unable to get range of aniso B from xtriage output
Multiple equally suitable arrays of observed xray data found.

Failed to carry out AutoSol_scale_and_analyze_mir:

Sorry, there is something wrong with the file /Users/sena/data/crystallography/raw1025/Processing/iafinal_d212121.mtz ... xtriage cannot analyze it?

The 'mir.eff' file contains:

autosol {
  seq_file = sequence.dat
#scaling.input.xray_data.obs_labels='I SIGI'
#  xray_data_labels = FP, SIGFP
#  autosol.input.xray_data.labels=FP
labels='I SIGI'
  crystal_info {
    space_group = p212121
    unit_cell = 49.020  73.140 187.350  90.000  90.000  90.00
  native {
    data = iafinal_d212121.mtz
  deriv {
    data = s10final_d212121.mtz
    atom_type = I
sites = 2
    inano = noinano *inano anoonly
  deriv {
    data = s13final_d212121.mtz
    atom_type = I
    sites = 1
    inano = noinano *inano anoonly
deriv {
    data = s23final_d212121.mtz
    atom_type = I
    sites = 1
    inano = noinano *inano anoonly

I guess the error comes because the program is not able to make a choice as to which columns to take from the mtz file. But no matter what 'label' syntax I use or where I use it, it doesn't seem to help. Obviously, I am missing something here. So could someone please help me with this. Also, I tried the same thing using the phenix wizard and it still gives me the same error.


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