[phenixbb] Anyone have a phenix.resolve script for after Phaser ?

Phil Jeffrey pjeffrey at Princeton.EDU
Tue Jul 14 17:00:18 PDT 2009

Thanks Tom,

The Resolve build on a relatively crummy 2.6 (nominal) Angstrom map, 
although possibly not the best possible, actually tipped the balance on 
getting Arp to autobuild the structure in a higher resolution different 
crystal form after I combined it with my SHARP map manual build, so I 
went from hitting my head against a brick wall to building the structure 
at 1.7 A in the space of one very good day.

I'll take a look at phenix.autosol but I was playing with multiple MAD 
and SAD datasets, 3 xtal forms, and I didn't have too much confidence 
that I could bend autosol to my will.

Phil Jeffrey

Tom Terwilliger wrote:
> Hi Phil,
> That script looks fine.  If you have NCS, then it is good to add
> ha_file my-ha-sites.pdb
> so that it can find the NCS.  Also your script will build a model...to 
> skip that say
> no_build
> If you are building a model I'd recommend also trying phenix.autobuild 
> which will generally do much better than the resolve run in your script.
> If you are wanting to run HYSS -> PHASER -> RESOLVE then you can also 
> just run phenix.autosol which will do that for you.
> All the best,
> Tom T
> On Jul 13, 2009, at 11:35 AM, Phil Jeffrey wrote:
>> Although my usual m.o. is SHELX -> SHARP I'm exploring
>> HYSS -> PHASER -> RESOLVE to see if the maps are any more interpretable.
>>  I think I've got good scripts for the first two steps but I'm not sure
>> about my resolve script which stands at:
>> phenix.resolve << EOD
>> hklin myp3_auto.mtz
>> hklout resolve.mtz
>> solvent_content 0.45
>> seq_file myp3.pir
>> EOD
>> This runs, but I could not tell from delving into the documentation if
>> this was ideal or not.
>> Thanks
>> Phil Jeffrey (a Luddite and not using the GUI)
>> Princeton
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> Thomas C. Terwilliger
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