Table 1.
Hydrogen bonding between biotin and streptavidin in three simulations. To improve statistics and simplify the table, we did not consider the two monomers of the crystallographic asymmetric units separately; error estimates come from standard deviations for 16 monomers in each of the lattice simulations and four monomers in the solution phase simulation.
| Hydrogen Bond | Percent Occupancy | Percent Water Intercalation | |||||
|---|---|---|---|---|---|---|---|
| Donora | Acceptorb | Cryoc | Water d | Solution e | Cryo | Water | Solution |
| Biotin N1 | Asp128 Oδ1 / Oδ2 | 75 ± 30 | 84 ± 25 | 21 ± 24 | 3 ± 7 | 2 ± 10 | 48 ± 24 |
| Asn49 N | Biotin O11 / O12 | 67 ± 17 | 84 ± 4 | 73 ± 7 | NA | NA | NA |
| Ser88 OG | Biotin O11 / O12 | 65 ± 14 | 79 ± 6 | 65 ± 7 | NA | NA | NA |
a
The proton donor in the hydrogen bond
b
The proton acceptor in the hydrogen bond
c
The cryo-solvated lattice simulation
d
The water-solvated lattice simulation
e
The solution phase simulation