Correction for de la Lande et al., Surface residues dynamically organize water bridges to enhance electron transfer between proteins

BIOPHYSICS AND COMPUTATIONAL BIOLOGY Correction for “Surface residues dynamically organize water bridges to enhance electron transfer between proteins,” by Aurélien de la Lande, Nathan S. Babcock, Jan Řezáč, Barry C. Sanders, and Dennis R. Salahub, which appeared in issue 26, June 29, 2010, of Proc Natl Acad Sci USA (107:11799–11804; first published June 14, 2010; 10.1073/pnas.0914457107).

The authors note that Table 1 appeared incorrectly. The corrected table appears below.

Table 1.

Expectation values for 〈ɛ_tot〉 and the ratios r_ɛ^mut = and r_k^mut = k_ET^mutk_ET^wt obtained from packing density and pathway analyses^*

		Wild type	M51L	M51K	M51A	M51C
	(Experiment)	1.0	0.68	0.49	0.13	—
〈ɛtot〉 × 103	(Pathway analysis)	0.90 ± 0.03	0.47 ± 0.03	0.61 ± 0.02	0.65 ± 0.02	0.73 ± 0.02
	(Pathway analysis)	1.0	0.36 ± 0.04	0.52 ± 0.04	0.57 ± 0.04	0.76 ± 0.05
〈ɛtot〉 × 103	(Packing density)	0.70 ± 0.03	0.42 ± 0.04	0.51 ± 0.03	0.62 ± 0.05	1.03 ± 0.05
	(Packing density)	1.0	0.56 ± 0.09	0.76 ± 0.07	0.89 ± 0.15	2.29 ± 0.26
Phb		0.53	0.15	0.19	0.18	0.16
τ (ns−1)		0.23	0.45	1.20	0.50	2.25

*The uncertainties account for the sampling errors of the computational protocol (see SI Text). Experimental rates k_ET were obtained from k₃ (at 30 °C) in table 3 of ref. 15 (M51C was not reported). P_hb is the unit-normalized likelihood that a water molecule is simultaneously hydrogen bonded to both the MADH Ser β 56 O and amicyanin His 95 HE2 atoms during our simulations. The turnover τ of the bridging water molecule is defined as the number of different water molecules that participate in pathway A₁ divided by the length of the simulation in nanoseconds.

Additionally, the authors note that on page 11803, right column, first paragraph, lines 7–10, “A friction coefficient of 15 ps⁻¹ and a bath temperature of 298 K were used to propagate the equations of motion within the Langevin approach. Periodic boundary conditions were applied to simulate a continuous medium.” should instead appear as “A friction coefficient of 10 ps⁻¹ and a bath temperature of 298 K were used to propagate the equations of motion within the Langevin approach. No boundary conditions were imposed; the system freely evolved in vacuum.”

These errors do not affect the conclusions of the article.