[phenixbb] Difference Fouriers using AutoSol

[Mo Wong]

Hi,

I'm a new Phenix user, so please forgive me if I ask an obvious question...

I have pretty good SIRAS phases from one derivative, and calculating
difference maps for 2 other derivatives show decent peaks above 5 sigma in
both these maps. I've tried to follow the MIR example, but no sites are
found in the two other derivatives (I thought Phenix calculates difference
Fouriers for other derivatives as soon as it finds sites in one of the
datasets - but it doesn't appear to in my case). Anyway, the following is my
effeort at trying to use the SIRAS phases of the good derivative and the
5sigma peaks in the 2 other derivatives to phase a better map. Please could
someone advise me if this script won't do what I'd like it to (i.e.,
calulate difference Fouriers for derviatives 2 and 3, refine the HA sites
that I've included, and calculate phases):

cell 100.000 100.000 100.000 90.000 90.000 90.000 # cell params
resolution 5.5                             #  Resolution
solvent_fraction 0.47
input_seq_file seq.dat
##### READ IN DERIV 1 SIRAS PHASES ######
input_phase_file solve_4.mtz
input_phase_labels FP SIGFP PHIB FOM HLA HLB HLC HLD
############### DERIV 2 #################
input_file_list nat.sca hg.sca             #  Native  and deriv 2
nat_der_list    Native  Hg                 # identify files by ha type
inano_list      noinano   inano            # say if ano diffs to be used
f_prime         -2.1
f_double_prime  9.5
n_ha_list       0    6                     # number of heavy-atoms
sites_file      hg-sites.xyz
run_list        start                      # read in datafiles for dataset
run_list        read_another_dataset       # about to start a new dataset
here
############### DERIV 3 #################
input_file_list nat.sca xe.sca             #  Native  and deriv 3
nat_der_list    Native  Xe                 # identify files by ha type
inano_list      noinano   inano            # say if ano diffs to be used
f_prime         -0.1
f_double_prime  3.5
n_ha_list       0   11                     # number of heavy-atoms
sites_file      xe-sites.xyz
##########################################

Many thanks!
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