A general method for the unbiased improvement of solution NMR structures by the use of related X-Ray data, the AUREMOL-ISIC algorithm

Table 4 Quality values from AUREMOL and Procheck.

	S₁(NMR)	S₂(X-ray)	S₀	S_{0_WR}
AUREMOL R-fac (whole)	0.534	-	0.455	0.451
RMSD MolMol N [nm] to mean	0.144	0.067	0.026	0.033
Ramachandran m.f. + a. [%]	87.3	88.5	94.3	90.8
Most favored [%]	67.8	70.1	71.3	78.2
Additional allowed [%]	19.5	18.4	23.0	12.6
Generously allowed [%]	11.5	8.0	4.6	8.0
Disallowed [%]	1.1	3.4	1.1	1.1

ISSN: 1472-6807