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.