Table 1.

RDC calculation statistics

Subdomains	PDB	NRDCa	DA, Hzb	DR/DAc	α, °	β, °	γ, °	rmsd, Hzd	Qe	Szz, ×104	Syy, ×104	Sxx, ×104	GDO, ×104f	ηg
NBD IA-IB-IIA best fit	E. coli DnaK 1DKG.pdb	108	−11.62	0.29	80.27	79.16	93.75	5.28	0.43	−9.54	6.81	2.73	9.83	0.43
Error selfh			0.63	0.07	44.74	2.15	50.55	0.30	0.03	0.52	0.49	0.53	0.50	0.10
Error mci			0.80	0.07	40.02	1.98	38.79	0.41	0.04	0.66	0.49	0.58	0.64	0.10
NBD IIB best fit	E. coli DnaK 1DKG.pdb	29	−12.09	0.22	97.98	64.16	78.93	5.32	0.43	−9.93	6.61	3.32	10.11	0.33
Error selfh			1.45	0.16	47.68	3.66	13.25	0.77	0.07	1.19	1.08	1.46	1.11	0.24
Error mci			1.14	0.11	45.59	5.52	80.27	79.16	93.75	0.94	1.05	0.98	0.96	0.17
SBD BETA-LID best fit	E. coli DnaK 1DKX.pdb	79	−14.38	0.31	30.54	81.86	120.07	2.67	0.19	−11.81	8.62	3.19	12.22	0.46
Error selfh			0.44	0.03	34.46	1.39	33.40	0.37	0.03	0.36	0.25	0.34	0.33	0.05
Error mcj			0.29	0.02	41.00	0.87	41.28	0.25	0.02	0.24	0.18	0.27	0.22	0.04

Best fits were computed using a grid-search program optimizing DA, DR/DA, and the three tensor orientation angles α, β, and γ.

^aNumber of dipolar restraints used.

^bD_A = [S_zz − (S_yy + S_xx)/2]* D_MAX, where D_MAX is the full dipolar coupling (22 KHz).

^cD_R = (S_xx − S_yy) * D_MAX.

^drmsd of RDC fit.

^eQ = RMSD/$\left[\sqrt{\left({\Sigma }_{i=1}^{NRDC}{\left(RDC{\left(i\right)}_{\exp }\right)}^2\right)/N_{RDC}}\right]$.

^fGDO = $\sqrt{2/3\left(S_{zz}^2+S_{yy}^2+S_{xx}^2\right)}$.

^gη = (S_xx − S_yy)/S_zz.

^hThirty fits were computed for NBD and SBD each, using on average 60% of the RDC data, randomly picked (self-validation).

ⁱForty sets of synthetic RDC data, corresponding to the actual available RDC data for NBD IA, IB, and IIA, with a Monte Carlo random error of 15 degrees in NH orientation and a random RDC measurement error of 2 Hz were analyzed.

^jForty sets of synthetic RDC data, corresponding to the actual available RDC data for the SBD, with a random error of 5° degrees in NH orientation and a random RDC measurement error of 2 Hz were analyzed.