[phenixbb] Phenix autosol error 2L MAD
Graeme Winter
graeme.winter at gmail.com
Tue Jul 10 06:17:04 PDT 2012
Hi Folks,
2L MAD data set where SHELXC/D/E works fine I (repeatedly) get this error, through GUI or scripts...
resolution: 1.7
recommended_resolution: 1.9
datafile_for_hyss: /Users/graeme/projects/test/12287_build/AutoSol_run_10_/TEMP0/ANISO_subset_PHX_I(+)_WAVE1.sca_ano_1.sca
aniso_corrected: True
aniso_b_min: 13.2
aniso_range_of_b: 6.8
RUNNING HYSS on ANISO_subset_PHX_I(+)_WAVE1.sca_ano_1.sca from PDS as miller arrays
*************ERROR ENDING *******************
********************************************************************************
Failed to carry out AutoSol_hyss:
HYSS failed...Probably no
iso or ano differences...
********************************************************************************
*************ERROR ENDING *******************
The data set works fine with a third (radiation damaged) data set. There is also a massive anomalous signal in the data (2L) as it stands.
here's the PHIL:
autosol {
seq_file = 12287.seq
sites = 8
atom_type = Se
crystal_info {
unit_cell = 51.59 51.59 157.69 90 90 90
space_group = "P 43 21 2"
solvent_fraction = 0.52
chain_type = PROTEIN
resolution = 0
change_sg = True
}
wavelength {
data = subset.mtz
lambda = 0.97966
f_prime = -9.9
f_double_prime = 3.9
labels = 'I(+)_WAVE1 SIGI(+)_WAVE1 I(-)_WAVE1 SIGI(-)_WAVE1'
}
wavelength {
data = subset.mtz
lambda = 1.00000
f_prime = -3.3
f_double_prime = 0.5
labels = 'I(+)_WAVE2 SIGI(+)_WAVE2 I(-)_WAVE2 SIGI(-)_WAVE2'
}
}
Have I done something wrong?
Thanks,
Graeme
More information about the phenixbb
mailing list