. Author manuscript; available in PMC: 2011 Mar 1.

Published in final edited form as: J Magn Reson. 2009 Nov 26;203(1):11–28. doi: 10.1016/j.jmr.2009.11.014

Table 5. Statistics of RDC calculations of DnaK-TTh-NDB.

Calculations for the subdomains of DnaK-TTh-NDB in various states, using a grid-search algorithm.

		N^a	α^b	β^b	γ^b	RMSD	Q^c	S_zz	S_yy	S_xx
			Deg.	Deg.	Deg.	Å
DnaK_TTh-NBD AMPPNP IA	All^d	45	161.83	87.59	63.07	8.11	0.65	−8.61 E−04	8.83E−04	−2.14E−05
	<SV>^e	34	160.23	87.41	61.89	9.10	0.68	−9.21 E−04	8.64E−04	5.68E−05
	σ^f	4	6.18	4.48	5.20	1.63	0.10	6.31 E−05	1.02E−04	7.41 E−05

DnaK_TTh-NBD AMPPNP IB	All	26	136.39	76.41	69.98	10.52	0.67	−1.07E−03	7.54E−04	3.13E−04
	<SV>	23	145.34	81.41	66.17	11.06	0.74	−8.97E−04	7.38E−04	1.59E−04
	σ	3	26.26	5.27	4.51	0.91	0.06	6.43E−05	9.32E−05	8.65E−05

DnaK_TTh-NBD AMPPNP IIA	All	34	163.02	90.63	61.09	90.63	118.91	7.30E+01	1.51E+02	1.63E+02
	<SV>	27	144.59	88.00	58.68	6.97	0.53	−9.27E−04	7.37E−04	1.90E−04
	σ	4	6.89	5.91	4.57	0.62	0.06	5.13E−05	6.43E−05	8.87E−05

DnaK_TTh-NBD AMPPNP IIB	All	34	159.84	90.29	56.92	90.29	123.08	6.98E+01	1.47E+02	1.60E+02
	<SV>	28	166.71	92.91	69.78	9.05	0.71	−8.08E−04	8.07E−04	1.04E−06
	σ	4	6.99	3.68	9.96	1.20	0.10	6.12E−05	6.56E−05	3.15E−05


DnaK_TTh-NBD ADP IA	All	45	157.95	84.39	67.53	7.94	0.60	−1.02E−03	7.65E−04	2.58E−04
	<SV>	40	163.96	85.36	67.06	7.92	0.64	−8.42E−04	6.50E−04	1.92E−04
	σ	5	13.94	6.62	5.75	0.87	0.06	6.12E−05	7.26E−05	7.98E−05

DnaK_TTh-NBD ADP IB	All	26	117.43	81.50	68.30	8.46	0.57	−1.03E−03	7.68E−04	2.65E−04
	<SV>	22	154.49	87.39	69.54	9.34	0.65	−9.72E−04	6.76E−04	2.97E−04
	σ	3	60.48	5.19	4.05	1.10	0.09	6.48E−05	7.00E−05	5.49E−05

DnaK_TTh-NBD ADP IIA	All	24	183.93	75.88	62.49	5.77	0.43	−9.78E−04	6.48E−04	3.30E−04
	<SV>	27	180.00	81.18	68.08	6.97	0.48	−9.94E−04	7.64E−04	2.30E−04
	σ	4	11.63	3.39	5.92	0.78	0.06	4.18E−05	7.17E−05	6.13E−05

DnaK_TTh-NBD ADP IIB	All	34	165.13	89.56	49.80	8.04	0.53	−1.06E−03	9.86E−04	7.54E−05
	<SV>	30	156.91	83.62	48.41	8.11	0.61	−8.48E−04	7.54E−04	9.37E−05
	σ	4	10.35	3.54	4.09	1.13	0.07	5.72E−05	7.79E−05	4.49E−05


DnaK_TTh-NBD APO IA	All	66	160.58	81.15	65.76	4.53	0.46	−7.96E−04	6.45E−04	1.51 E−04
	<SV>	41	160.52	81.02	66.12	4.31	0.44	−8.06E−04	6.44E−04	1.62E−04
	σ	5	5.09	1.85	3.15	0.36	0.05	5.22E−05	7.22E−05	4.42E−05

DnaK_TTh-NBD APO IB	All	32	189.53	76.49	66.36	8.46	0.66	−1.10E−03	6.17E−04	4.81E−04
	<SV>	19	90.00	76.14	66.61	7.90	0.61	−1.12E−03	6.85E−04	4.39E−04
	σ	3	69.98	4.31	3.00	1.04	0.08	9.78E−05	7.13E−05	1.01E−04

DnaK_TTh-NBD APO IIA	All	25	136.16	83.95	67.26	5.38	0.79	−5.17E−04	3.60E−04	1.57E−04
	<SV>	15	129.44	84.03	69.49	4.99	0.72	−5.49E−04	4.03E−04	1.46E−04
	σ	3	36.32	22.91	20.36	0.61	0.08	9.11E−05	7.78E−05	4.76E−05

DnaK_TTh-NBD APO IIB	All	30	144.58	89.91	51.28	5.42	0.51	−8.83E−04	6.93E−04	1.90E−04
	<SV>	19	143.31	89.38	51.58	4.91	0.47	−8.89E−04	7.34E−04	1.56E−04
	σ	3	8.92	3.18	4.37	0.60	0.07	7.23E−05	9.21 E−05	7.24E−05


DnaK_{TTh NBD_SBD} ADP IA	All	25	97.01	60.93	75.94	7.42	0.46	−1.54E−03	9.82E−04	5.54E−04
	<SV>	16	96.21	60.03	75.90	6.80	0.44	−1.56E−03	1.03E−03	5.25E−04
	σ	2	15.98	4.21	5.44	1.00	0.08	1.20E−04	1.45E−04	8.41E−05

DnaK_{TTh NBD SBD} ADP IB	All	24	135.87	68.47	74.47	7.54	0.48	−1.89E−03	1.25E−03	6.37E−04
	<SV>	15	124.35	68.97	72.87	7.00	0.46	−1.82E−03	1.21E−03	6.16E−04
	σ	2	43.09	2.72	5.04	1.04	0.09	1.32E−04	1.90E−04	1.28E−04

DnaK_{TTh NBD SBD} ADP IIA	All	31	97.27	74.12	75.60	7.08	0.38	−1.54E−03	1.04E−03	5.04E−04
	<SV>	20	96.51	75.09	73.69	6.54	0.37	−1.52E−03	1.04E−03	4.79E−04
	σ	3	15.78	2.54	2.97	1.31	0.08	1.02E−04	1.16E−04	1.04E−04

DnaK_{TTh NBD SBD} ADP IIB	All	27	94.99	78.53	66.32	7.15	0.38	−1.83E−03	1.37E−03	4.59E−04
	<SV>	16	92.49	79.57	65.57	6.67	0.35	−1.87E−03	1.38E−03	4.91E−04
	σ	2	9.36	3.74	2.25	0.96	0.05	8.54E−05	9.74E−05	1.21E−04

^a)

Number of RDCs used

^b)

Euler angles in the z-y-z convention

^c)

$Q = \frac{R M S D}{\sqrt{\frac{\sum_{i = 1}^{N_{R D C}} {(R D C {(i)}_{exp})}^{2}}{N}}}$

^d)

All RDCs used, best fit result

^e)

Average of self validation at the 60% level

^f)

Standard deviation of the self validation