[phenixbb] Problem using MOSFLM-integrated MAD data

[Yu Wai Chen]

Dear All,

I am trying to use a set of MAD data integrated with MOSFLM in phenix.  
But when I ran autosol, I've got the following error in the log file:

....
Unable to analyze  /home/wai/dbe15_sh/SeM8/phnx/sem8_remo.mtz  with xtriage
(a total of 3 instances of this)
...
AutoSol_setup_for_scaling  AutoSol  Run 8 Fri Dec  4 23:18:59 2009

Shifting to Automatic mode....
RESOLUTION 2.5
SOLVENT_FRACTION 0.54
RESIDUES 364
MAD-N-HA 14
NCS-COPIES 2
Setting up for  scaling dataset
resolution: 2.5
solvent_fraction: 0.54
Scoring criteria will be:  ['SKEW', 'CORR_RMS']
Scoring method will be: BAYES-CC

AutoSol_scale_and_analyze_mad  AutoSol  Run 8 Fri Dec  4 23:18:59 2009

scale_and_analyze_mad for dataset 1
file type :ccp4_unmerged ccp4_unmerged
merge type :unmerged
Testing anisotropy in  /home/wai/dbe15_sh/SeM8/phnx/sem8_peak.mtz  ...
Applying overall anisotropic B correction to  
/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.mtz  to yield  
AutoSol_run_8_/TEMP0/ANISO_sem8_peak.mtz.sca
Overall B set to minimum of the trace of B values
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_mad:

Sorry, there is something wrong with the file 
/home/wai/dbe15_sh/SeM8/phnx/sem8_peak.mtz ... xtriage cannot analyze it?
********************************************************************************


THIS IS MY parameters input to phenix.autosol:

autosol {
  seq_file = dbe15.seq
  sites = 14
  atom_type = Se
 
  crystal_info {
    resolution = 2.5
    space_group = P212121
  }

  wavelength {
    data = sem8_peak.mtz
    labels = "I, SIGI, M_ISYM"
    lambda = 0.9794
    f_prime = -7.83
    f_double_prime = 5.97
  }
  wavelength {
    data = sem8_edge.mtz
    labels = "I, SIGI, M_ISYM"
    lambda = 0.9796
    f_prime = -9.72
    f_double_prime = 3.08
  }
  wavelength {
    data = sem8_remo.mtz
    labels = "I, SIGI, M_ISYM"
    lambda = 09719
    f_prime = -4.11
    f_double_prime = 3.85
  }
}





Can some guru help me?  I can send the mtz file if needed.

-- 
Yu Wai Chen, PhD........................................Lecturer
King's College London, Randall Division         +44-207-848-8206
New Hunt's House, Guy's Campus, London SE1 1UL, U.K.


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