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Hi guys : I have several spectra, and wanted to test out what data I do , and do not need, in order to effectively get a good structure. I have RDCs, NOESY's, structural constraints, dihedral restraints, etc etc....

What is the minimal amount of information necessary to run a CYANA structure calculation ?

asked Jun 22 '10 at 10:30

j's gravatar image

j
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updated Jun 22 '10 at 11:17

Evgeny%20Fadeev's gravatar image

Evgeny Fadeev
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From my experience, the minimum set of files required for structure calculation in CYANA are: the chemical shift file and the NOESY peaklist. Including TALOS constraint would help a lot in converging the initial structure. Other inputs can also be included on availability (like stereo assignments from NC5 (U- 100% 15N, 5% 13C) sample, RDCs, pseudo contact shifts, J coupling/dihedral angles, etc.).

For more information, you may want to visit: NESG NMR WIKI page.

link

answered Jun 28 '10 at 19:43

Bharathwaj's gravatar image

Bharathwaj
112

Thanks, your experience combined with that site have probably saved me alot of time. I noticed that Cyana 3.0 is new.... it seems like its in Beta... Is Cyana 3.0 similar to Cyana 2.1 ? Will the same macros run ? I dont see any notes about backwards compatibility on this site. - j (Jun 29 '10 at 10:07)

Yes, CYANA30 is still in beta stage I guess. CYANA30 is an upgraded version of CYANA21 that can handle RDCs (not sure what other new features it has, would redirect you to (!!) to the following wiki for that :) http://www.cyana.org/wiki/index.php/Frequently_Asked_Questions) - Bharathwaj (Jun 29 '10 at 15:12)

I suppose most of the old commands and protocols are compatible with it, as a matter of fact all old files/scripts work for me. - Bharathwaj (Jun 29 '10 at 15:13)

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