[phenixbb] SAD/SIR/MIR - (AS)
Anastassis Perrakis
a.perrakis at nki.nl
Wed Jan 14 08:07:12 PST 2009
Hi all -
I have a good quality native set (to 2.2) and two derivatives going to
about 3.5. Ano signal is there but in a good day you would call it 4.5
A, unless you ask xtriage and it tells you it is up to 7-8 A.
Since SAD does not appear to work (Hyss seems to think it finds sites
in one dataset but I am less than convinced, cc of 20-35% depending on
resolution cutoffs), rather low FOMs from phaser (0.5 -0.3), I thought
to treat it as MIRAS of some sort.
Is the correct way in the phenix.autosol wizard to treat that as two
SIRAS datasets ?
cell 79.9201 80.1374 142.2119 90.0000 90.0000 90.0000 #
cell params
resolution 2.2 # Resolution
input_seq_file ttk.seq
############## DATASET 1 ################
expt_type sir # MIR dataset is set of SIR
datasets
input_file_list nat_201208_9_scala1.sca se_cd474a_p212121_scala1.sca
# Native and deriv 1
nat_der_list Native Se1 # identify files by ha type
inano_list noinano inano # say if ano diffs to be used
n_ha_list 0 8 # number of heavy-atoms
run_list start # read in datafiles for
dataset
run_list read_another_dataset # about to start a new
dataset here
############## DATASET 2 ################
expt_type sir # our second dataset is SAD
input_file_list nat_201208_9_scala1.sca
se_ca560a_5_p212121_scala1.sca # Native and deriv 1
nat_der_list Native Se2 # identify files by ha type
inano_list noinano inano # say if ano diffs to be used
n_ha_list 0 8 # number of heavy-atoms
#########################################
A.
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