PMC:2728246 / 18874-20005 JSONTXT

{"project":"2_test","denotations":[{"id":"19652920-16140525-56190971","span":{"begin":620,"end":624},"obj":"16140525"}],"text":"For the quality estimation of the MFA fit to the measurements, the RDCs were back-calculated from the average spherical harmonics. As quality criteria, for residue i, the root mean square deviation over all alignment media between the back-calculated and the measured RDCs (\u003crmsd(rdc,i)\u003e) were determined. In addition, for each alignment medium m, the dynamic Q-values (\u003cQdyn,m\u003e) were determined to compare the RDCs back-calculated from the MFA spherical harmonics to the experimental RDCs (Lakomek et al. 2008a; Table S1, Supplementary Information) and are defined analogously to the standard Q-value (Bax and Grishaev 2005). Errors for the five MF parameters (, ϕav, θav, ηrdc, ϕ′rdc) were calculated by adding Gaussian noise to the measured RDCs. The input RDCs with added noise Di,m,noise were generated by drawing N = 1,000 random samples Di,m,noise = randomp(Di,m) from a Gaussian distribution p(D) with standard deviation σi. Both the experimental error and the residue-specific σirmsd = rmsd(rdc,i) values were used to assess the combined effect of experimental error and additional systematic errors introduced by the MFA."}