[phenixbb] MR-SAD, SAD

Randy Read rjr27 at cam.ac.uk
Mon Jan 26 01:44:39 PST 2015

Dear Georg,

I agree with what Tom says in general about MR-SAD not necessarily always being better than ab initio substructure determination, particularly if the MR model is marginal in quality.  In your case it depends on what you mean by saying that an MR solution was found easily.  Usually when there’s a good signal in the MR search, the model is good enough to prime substructure determination with MR-SAD.  You could send me the MR and MR-SAD log files off-line, and I could check whether there was any problem in the way that these were run.

Best wishes,

Randy Read

Randy J. Read
Department of Haematology, University of Cambridge
Cambridge Institute for Medical Research    Tel: +44 1223 336500
Wellcome Trust/MRC Building                         Fax: +44 1223 336827
Hills Road                                                            E-mail: rjr27 at cam.ac.uk
Cambridge CB2 0XY, U.K.                               www-structmed.cimr.cam.ac.uk

On 25 Jan 2015, at 20:06, Terwilliger, Thomas Charles <terwilliger at lanl.gov> wrote:

> Hi Georg,
> I would say probably neither a bug nor exactly "normal"...
> If everything were ideal, then an MR solution, even if very distant and contributing very little phase information, should improve the Phaser identification of the sub-structure.  Therefore as you imagine, including it should have improved the situation.  In real life there is a lot of noise in the system, so small changes can sometimes make the difference between finding sites and not. Also the default parameters for Phaser sub-structure identification are not exactly the same for MR-SAD and for extreme defaults in autosol.
> I am guessing that autosol, with extreme defaults, managed to find something that was partially correct, then the iteration of the substructure search (using density from the density-modified map and/or partial model that was built) resulted in additional sites, while MR-SAD did not happen to identify any convincing sites and autosol stopped.
> On your second question...the HL coefficients from MR-SAD are actually produced twice in the output MTZ file; once with information from the model  (HLA HLB etc) and once without information from the model. (HLanomA HLanomB etc). I think in general your intuition is right and the best map will come from including model information.  However if you would like to reduce model bias, you might want to exclude model information and use the HLanomA etc.  The map coefficients (FWT PHWT) in the overall_best_denmod_map_coeffs.mtz from MRSAD will include or not include the model information based on how you set the parameter use_hl_anom_in_denmod (default is False, use HL coeffs and include model information).
> I'll pass on the other requests!
> All the best,
> Tom T
> ________________________________________
> From: phenixbb-bounces at phenix-online.org [phenixbb-bounces at phenix-online.org] on behalf of Georg Mlynek [georg.mlynek at univie.ac.at]
> Sent: Sunday, January 25, 2015 4:54 AM
> To: phenixbb at phenix-online.org
> Subject: [phenixbb] MR-SAD, SAD
> 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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