. Author manuscript; available in PMC: 2023 Mar 6.

Published in final edited form as: J Am Chem Soc. 2020 Sep 4;142(37):15697–15710. doi: 10.1021/jacs.0c02088

Table 3:

Fitting results for the TraDES RC ensemble, SAXS-only ensemble, and SAXS+PRE ensembles ISPs ^a

		Sic1		pSic1
	TraDES RC^b	SAXS-only	SAXS+PRE	SAXS-only	SAXS+PRE

ν (fixed l_p = 4 Å)	0.570	0.589	0.567	0.596	0.583

ν _int	0.566	0.601	0.524	0.569	0.517
ν _long	0.51	0.52	0.28	0.47	0.38

Δν_ends	−0.06 (0.03)	−0.08 (0.01)	−0.25 (0.04)	−0.09 (0.05)	−0.13 (0.03)

Table results are the mean results from fitting 5 N_conf = 100 ensembles. SEM for ν and ν_int is ≈ 0.005 and 0.03 for ν_long. SEM for Δν_ends shown in parenthesis. See Materials and Methods for additional details.

Sic1 TraDES RC and pSicl TraDES RC result in nearly identical fits.