[phenixbb] Analyzing MIR datasets

[Rajagopalan, Senapathy]

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:
  /Users/sena/data/crystallography/raw1025/Processing/iafinal_d212121.mtz:I,SIGI,merged
  /Users/sena/data/crystallography/raw1025/Processing/iafinal_d212121.mtz:IPR,SIGIPR,merged

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.

Thanks
Sena


Methodist. Leading Medicine. 

Recognized by U.S.News & World Report as an "Honor Roll" hospital
Ranked No. 8 on FORTUNE magazine's list of the "100 Best Companies to Work For" in 2009
Designated as a Magnet hospital for excellence in nursing
Visit us at methodisthealth.com
Follow us at twitter.com/MethodistHosp

***CONFIDENTIALITY NOTICE***
This e-mail is the property of The Methodist Hospital and/or its relevant affiliates and may contain restricted and privileged material for the sole use of the intended recipient(s). Any review, use, distribution or disclosure by others is strictly prohibited. If you are not the intended recipient (or authorized to receive for the recipient), please contact the sender and delete all copies of the message. Thank you.

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://phenix-online.org/pipermail/phenixbb/attachments/20091105/04b80745/attachment-0003.htm>