Thesis Title: Subtitle - NMR Spectroscopy Research Group

122 Chapter 4. Protein Structure Determination from Pseudocontact Shifts using ROSETTA.
Figure S4.4 Identification of successful calculations with PCS-ROSETTA. The quality factor Q
reports on the agreement between the experimental and calculated PCS. A value below 20%
usually indicates that the calculated structure satisfy the PCS restraint. Above 25%, the quality of
the structure is poor. On the y axis are the average C α rmsd calculated between the lowest scored
structure and the next four lowest scoring structures. Rmsd below 3 Å are indicative of the
convergence of the protocol. Convergence criterion and quality factor can be combined to further
ascertain the success of the calculations for the targets A-B-C-D-E-F-I-G., and reject targets H and
J. The targets are labeled A-J as in Table 4.1. The values are those of Table 4.1-h for the x axis,
and Table 4.1-g for the y axis.