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<TITLE>Analyzing MIR datasets</TITLE>
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<FONT FACE="Calibri, Verdana, Helvetica, Arial"><SPAN STYLE='font-size:11pt'>Hi All,<BR>
<BR>
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:<BR>
<BR>
<BR>
_______________<BR>
<I>Possible choices:<BR>
/Users/sena/data/crystallography/raw1025/Processing/iafinal_d212121.mtz:I,SIGI,merged<BR>
/Users/sena/data/crystallography/raw1025/Processing/iafinal_d212121.mtz:IPR,SIGIPR,merged<BR>
<BR>
Please use scaling.input.xray_data.obs_labels<BR>
to specify an unambiguous substring of the target label.<BR>
<BR>
Unable to get range of aniso B from xtriage output<BR>
Multiple equally suitable arrays of observed xray data found.<BR>
<BR>
********************************************************************************<BR>
Failed to carry out AutoSol_scale_and_analyze_mir:<BR>
<BR>
Sorry, there is something wrong with the file /Users/sena/data/crystallography/raw1025/Processing/iafinal_d212121.mtz ... xtriage cannot analyze it?<BR>
</I>********************************************************************************<BR>
___________________<BR>
<BR>
The ‘mir.eff’ file contains:<BR>
<BR>
------------------<BR>
# <BR>
autosol {<BR>
seq_file = sequence.dat<BR>
#scaling.input.xray_data.obs_labels='I SIGI'<BR>
# xray_data_labels = FP, SIGFP<BR>
# autosol.input.xray_data.labels=FP<BR>
labels='I SIGI'<BR>
crystal_info {<BR>
space_group = p212121<BR>
unit_cell = 49.020 73.140 187.350 90.000 90.000 90.00<BR>
}<BR>
native {<BR>
data = iafinal_d212121.mtz<BR>
}<BR>
deriv {<BR>
data = s10final_d212121.mtz<BR>
atom_type = I <BR>
sites = 2<BR>
inano = noinano *inano anoonly<BR>
}<BR>
deriv {<BR>
data = s13final_d212121.mtz<BR>
atom_type = I <BR>
sites = 1<BR>
inano = noinano *inano anoonly<BR>
}<BR>
deriv {<BR>
data = s23final_d212121.mtz<BR>
atom_type = I <BR>
sites = 1<BR>
inano = noinano *inano anoonly<BR>
}<BR>
}<BR>
-----------------<BR>
<BR>
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.<BR>
<BR>
Thanks<BR>
Sena</SPAN></FONT>
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