Table 1. Number of inter-domain contacts.
Interface | X-Raya | 300 K Nativeb | 300 K Averagec | Pullingd |
Side chain interactions | ||||
Ld-Pd | 14 | 9 (9) | 8.54±0.73 | 0.98±0.14 |
Pd-FimG | 6 | 7 (6) | 6.19±0.8 | 5.62±0.88 |
FimG-FimF | 3 | 2 (2) | 1.44±0.56 | 0.1±0.3 |
Hydrogen bonds | ||||
Ld-Pd | 3 | 3 (3) | 2.6±0.56 | 0.58±0.5 |
Pd-FimG | 1 | 0 | 0 | 0 |
FimG-FimF | 0 | 0 | 0 | 0 |
Salt bridges | ||||
Ld-Pd | 0 | 0 | 0 | 0 |
Pd-FimG | 1 | 0 | 0 | 0 |
FimG-FimF | 0 | 0 | 0 | 0 |
See “Materials and Methods” for a definition of side chain contacts, hydrogen bonds, and salt bridges.
Contacts observed in the crystallographic structure.
Contacts present in at least 66% of the simulation frames of the 300 K runs (referred to here as native contacts), excluding the first 10 ns, which are considered equilibration (the number in parentheses refers to the subset of native contacts observed also in the X-ray structure).
Average and standard deviation of the number of native contacts during the 300 K runs, excluding the first 10 ns (see also Figure 4f).
Average and standard deviation of the number of native contacts during the last 2 ns of the pulling simulations (see also Figure 4f).