[phenixbb] MR-SAD, SAD

Georg Mlynek georg.mlynek at univie.ac.at
Sun Jan 25 03:54:29 PST 2015

Dear phenix-developers,

I have collected a high redundancy dataset on our bruker home-source to 
get good anomalous data to confirm if a ligandbound near the active site 
is really the one I think.

1. If I do MR with phaser-MR a solution is found easiliy. If I then 
continue with MR-SAD the program does not give me a solution.

No file named overall_best.pdb is  present in the output directory.

Warnings: FOM < 0.05 ... skipping solution 1

However Autosol with extreme density modification and  Iterate 
substructure search is able to solve the structure.

Is this a bug or normal.

2. A follow up on this: Will be the MTZ file (phases) produced from 
MR-SAD always better (compared to SAD or MR alone) because it will 
contain phases that combine the information from both the MR model and 
the SAD data. Or can there be cases where bad phases form either MR or 
SAD will mess up the other one.

3. There is a small bug in merging statistics. cc_ano is just writen out 
in the log output tab but not in the summary tab.

4. It would be nice, if xtriage could also print how many % of the 
reflections are Rfree flagged.

Thanks in advance, best regards, Georg.

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