The attached file has everything you need to know. The criteria you talk about were chosen based on common sense. They are not hard and fast but good choices Based on experimental error.
On 4/30/08 9:24 AM, "Jie-rong Huang" <jierongh at googlemail.com> wrote: > Hi Charles, > > Some other questions :p > Delta i (eq 14 in 2004 Iwahara JACS) was set to a minimum value of 1.0(/s) as > mentioned in this paper. However, the delta T2 I obtained is measured by > conventional N-15 relaxation methods instead of yours (setGammaI was changed > therein). The delta T2 and error (from two repeated experiments fitting with > several different relay times) are both smaller than 1H delta T2. Any place I > can change this setting? Is that the reason I have some "VIOLATED" messages? > For example, > ######### > --(selection 1)-- > 43 LEU HN > --(selection 2)-- > ALT1 74 CYSP OS1 , ALT2 74 CYSP OS1 , ALT3 74 CYSP OS1 , ALT4 74 > CYSP OS1 , ALT5 74 CYSP OS1 , ALT6 74 CYSP OS1 , ALT7 74 CYSP OS1 , > ALT8 74 CYSP OS1 , ALT9 74 CYSP OS1 , ALT0 74 CYSP OS1 > obs 0.9888 ( +/- 0.1651 )| calc 0.000172847 | diff 0.988627 > VIOLATED > weight factor : 11.2717 > reff : 47.7234 > S2angular: 0.985953 > S2radial: 0.939499 > S2: 0.926302 > ######### > > Besides, how was the criteria mentioned in 2004 Iwahara JACS (1H-Gamma2 >= > 2delta for PREs with 1H-Gamma2 >=6; delta < 3.0 /s for PREs with 1H-Gamma2 < 6 > /s) chosen? Thanks a lot! > > Best wishes, > > Jie-rong > > -- G. Marius Clore, MD, PhD Chief, Protein NMR Section Laboratory of Chemical Physics Bldg 5/Rm B1-30I NIDDK, National Institutes of Health Bethesda, MD 20892-0520 Tel: (301) 496 0782 Fax: (301) 496 0825 E-mail: mariusc at intra.niddk.nih.gov web: http://spin.niddk.nih.gov/clore -------------- next part -------------- An HTML attachment was scrubbed... URL: http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20080430/a03d644d/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: nih-py-prePot.txt Type: application/octet-stream Size: 4435 bytes Desc: not available Url : http://dcb.cit.nih.gov/pipermail/xplor-nih/attachments/20080430/a03d644d/attachment.obj
