[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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