Water Permeation through SecY
| System . | Time(ns) . | CP/CA . | Wat. Up . | Wat. Down . | Rate (/ns) . | pd (10−13 cm3/s) . | pf (10−13 cm3/s) . |
|---|---|---|---|---|---|---|---|
| native | 20.0 | CP | 0 | 0 | 0 | 0 | 0 |
| native | 10.0 | CA | 0 | 0 | 0 | 0 | 0 |
| Δ57–67 | 51.0 | CP | 203 | 220 | 8.29 ± 4.00 | 1.24 ± 0.60 | 5.34 ± 1.85 |
| Δ57–67 (first 20 ns) | 20.0 | CP | 46 | 64 | 5.50 ± 1.32 | 0.82 ± 0.20 | 5.03 ± 1.84 |
| Δ57–67 | 20.0 | CA | 46 | 65 | 5.55 ± 2.74 | 0.83 ± 0.41 | 4.31 ± 1.43 |
| Δ57–67 (rest.) | 20.0 | CP | 0 | 0 | 0 | 0 | 0 |
| Δ60–65 | 20.0 | CP | 14 | 6 | 1.00 ± 1.19 | 0.15 ± 0.18 | 2.92 ± 0.77 |
| Δ60–65 | 20.0 | CA | 2 | 2 | <1 | N/A | N/A |
| plug-SecE–locked | 20.0 | CP | 24 | 12 | 1.80 ± 1.91 | 0.27 ± 0.29 | 3.95 ± 2.01 |
| plug-SecE–locked | 20.0 | CA | 12 | 13 | 1.25 ± 1.48 | 0.19 ± 0.22 | 3.51 ± 1.60 |
| rpore = 3.5 Å | 20.0 | CP | 230 | 196 | 21.30 ± 2.13 | 3.18 ± 0.32 | 9.50 ± 4.20 |
| rpore = 3.5 Å (rest.) | 20.0 | CP | 195 | 148 | 17.15 ± 3.79 | 2.56 ± 0.57 | 9.29 ± 3.32 |
| rpore = 5 Å | 20.0 | CP | 759 | 643 | 70.10 ± 8.63 | 10.48 ± 1.29 | 25.96 ± 7.96 |
| transp. plug | 20.0 | CP | 1 | 5 | <1 | N/A | N/A |
| System . | Time(ns) . | CP/CA . | Wat. Up . | Wat. Down . | Rate (/ns) . | pd (10−13 cm3/s) . | pf (10−13 cm3/s) . |
|---|---|---|---|---|---|---|---|
| native | 20.0 | CP | 0 | 0 | 0 | 0 | 0 |
| native | 10.0 | CA | 0 | 0 | 0 | 0 | 0 |
| Δ57–67 | 51.0 | CP | 203 | 220 | 8.29 ± 4.00 | 1.24 ± 0.60 | 5.34 ± 1.85 |
| Δ57–67 (first 20 ns) | 20.0 | CP | 46 | 64 | 5.50 ± 1.32 | 0.82 ± 0.20 | 5.03 ± 1.84 |
| Δ57–67 | 20.0 | CA | 46 | 65 | 5.55 ± 2.74 | 0.83 ± 0.41 | 4.31 ± 1.43 |
| Δ57–67 (rest.) | 20.0 | CP | 0 | 0 | 0 | 0 | 0 |
| Δ60–65 | 20.0 | CP | 14 | 6 | 1.00 ± 1.19 | 0.15 ± 0.18 | 2.92 ± 0.77 |
| Δ60–65 | 20.0 | CA | 2 | 2 | <1 | N/A | N/A |
| plug-SecE–locked | 20.0 | CP | 24 | 12 | 1.80 ± 1.91 | 0.27 ± 0.29 | 3.95 ± 2.01 |
| plug-SecE–locked | 20.0 | CA | 12 | 13 | 1.25 ± 1.48 | 0.19 ± 0.22 | 3.51 ± 1.60 |
| rpore = 3.5 Å | 20.0 | CP | 230 | 196 | 21.30 ± 2.13 | 3.18 ± 0.32 | 9.50 ± 4.20 |
| rpore = 3.5 Å (rest.) | 20.0 | CP | 195 | 148 | 17.15 ± 3.79 | 2.56 ± 0.57 | 9.29 ± 3.32 |
| rpore = 5 Å | 20.0 | CP | 759 | 643 | 70.10 ± 8.63 | 10.48 ± 1.29 | 25.96 ± 7.96 |
| transp. plug | 20.0 | CP | 1 | 5 | <1 | N/A | N/A |
Simulations are listed by system, time, and pressure conditions. “Transp. plug” denotes the simulation in which the plug was made transparent to water. “Rest.” indicates the simulations where the pore ring residues were restrained to their initial positions. “CP” means constant pressure was maintained in all dimensions, and “CA” means constant area in the plane of the membrane was enforced. The number of water permeation events up (from periplasmic to cytoplasmic) and down (cytoplasmic to periplasmic) through the channel is given, along with the bidirectional permeation rate, the diffusive permeability (pd), and osmotic permeability (pf). For simulations in which the number of permeation events was <1/ns, permeabilities were not calculated.