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. Cheers 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 LABIN FP=F SIGFP=SIGF PHIB=PHIB FOM=FOM HLA=HLA HLB=HLB HLC=HLC HLD=HLD 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 _______________________________________________ phenixbb mailing list [email protected] mailto:[email protected] http://www.phenix-online.org/mailman/listinfo/phenixbb
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