TABLE 3.

Dimensional and flexibility characteristics of optimized ensembles^a

Pool or ensemble	Parameter or conformational state	Rg (Å)b	Dmax (Å)c	Proportion (%)d	Rflex (%)e	χ2f
Random poolg	Avg	27.16	82.86	100	86.57
Optimized ensemble 1h	Compacti	20.75	59.61	44.4
	Intermediatej	27.35	81.195	44.4
	Extendedk	35.95	111.43	11.1
	Avg	25.48	74.24	100	83.96	0.983
Optimized ensemble 2	Compact	21.38	61.47	54.6
	Intermediate	28.59	79.97	36.4
	Extended	37.55	109.55	9.1
	Avg	25.44	72.2	100	84.97	0.983
Optimized ensemble 3	Compact	21.94	63.63	55.5
	Intermediate	27.78	81.53	33.3
	Extended	35.79	107.3	11.1
	Avg	25.55	75.43	100	84.30	0.983
Avg ensemble	Compact	21.36	61.57	51.5
	Intermediate	27.91	80.90	38.0
	Extended	36.43	109.43	10.4

^aThe average values for the random pool or ensembles are shown in italic boldface type.

^bR_g, radius of gyration of structural models.

^cD_max, maximum dimension of structural models.

^dProportion is the percentage of curves representing each category within the pool or ensemble.

^eR_flex is a measurement of information entropy, correlated with conformational flexibility, in the pool or ensemble. R_flex would be 100% for a totally flexible system versus 0% for an ideal rigid system.

^fχ², measurement of fit between the SAXS curve generated from the optimized ensemble of models and experimental data.

^gThe random pool is 10,000 structural models representing UL11-StII generated by RANCH within EOM 2.0 (58, 59).

^hOptimized ensembles 1, 2, and 3 are from the random pool that together represent the experimental data as chosen by GAJOE within EOM 2.0 (58, 59).

ⁱCompact, category of models with R_g < 24 and D_max < 71.

^jIntermediate, category of models with 26 < R_g < 31 and 77 < D_max < 83.

^kExtended, category of models with R_g > 35 and D_max > 107.