[phenixbb] SAD/SIR/MIR - (AS)

Tom Terwilliger terwilliger at lanl.gov
Wed Jan 14 08:47:28 PST 2009


Hi Tassos,

Yes, that looks correct. As I mentioned to Leo earlier today, the way  
to set it up will be considerably simplified in the next version.

All the best,
Tom T


On Jan 14, 2009, at 9:07 AM, Anastassis Perrakis wrote:

> 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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