[phenixbb] Phenix autosol error 2L MAD

Terwilliger, Thomas C terwilliger at lanl.gov
Tue Jul 10 07:35:31 PDT 2012


Hi Graeme,
I'm sorry for the problem! Can you possibly send me (at terwilliger at lanl.gov) the data file so I can see what is going wrong?
Thanks!
-Tom T

________________________________________
From: phenixbb-bounces at phenix-online.org [phenixbb-bounces at phenix-online.org] on behalf of Graeme Winter [graeme.winter at gmail.com]
Sent: Tuesday, July 10, 2012 7:17 AM
To: PHENIX user mailing list
Subject: [phenixbb] Phenix autosol error 2L MAD

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
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