Table 4. Active-site metal bonding distances for the lowest- and highest-dose structures with the coordinate error (Kumar et al., 2015 ▸) for the bonding atoms.

Distances, including the coordinate error (CE), are given in Å. No B conformation is given if the distances are above three standard deviations from an expected bond length. Bonds within one standard deviation of expectations (Zheng et al., 2008 ▸) are shown in bold, those with two standard deviations in italic, and finally those within three standard deviations, unlikely to be bonds, not highlighted at all. A difference is clearly seen between low and high doses for M2a and M2c, compared with M2b. The differences are significant when compared with the errors indicated by the precision of the atomic coordinates.

		Lowest DWD 0.13 MGy						Highest DWD 3.88 MGy
		M1Mn	M1Mg	M2a	M2b	M2c	CE	M1Mn	M1Mg	M2a	M2b	M2c	CE
Conformation A
Glu181(OE2)		2.08	2.01				0.013	2.09	2.00				0.017
Asp245(OD2)		1.95	2.05				0.014	1.92	2.07				0.017
Asp287(OD2)		2.01	2.05				0.013	2.02	2.09				0.017
EDO1(O2)		2.17	2.23				0.014						0.019
HOH148		2.44	2.33				0.016	2.36	2.24				0.022
Glu217(OE1)		1.72	1.68				0.011	1.78	1.55				0.013
Glu217(OE2)				2.09	2.15	2.17	0.010			2.13	2.27	2.22	0.013
His220(NE2)				3.73	2.99	2.21	0.011			3.46	2.85	2.15	0.014
Asp255(OD2)				1.98	1.66	2.62	0.013			1.85	1.54	2.51	0.017
Asp257(OD1)				1.86	2.59	2.69	0.014			1.90	2.51	3.50	0.015
HOH38				1.94	2.23	2.02	0.015			1.92	2.29	1.96	0.019
Conformation B
Glu217(OE1)		2.13	2.05				0.013	2.25	1.97				0.016
Glu217(OE2)				2.04	2.00	2.33	0.012			2.04	2.01	2.30	0.015
His220(NE2)				3.06	2.29	1.83	0.012			2.87	2.22	1.81	0.015
Asp255(OD1)				2.61	2.26	3.41	0.013			2.59	2.21	3.37	0.015
Asp255(OD2)				2.62	2.24	2.90	0.014			2.61	2.27	2.91	0.016
Asp257(OD1)				1.6	2.30	3.44	0.014			1.80	2.34	3.43	0.017