Table 2. Cryosolution Partition Among the Eight Asymmetric Units.
Solvent particles were assigned to the nearest asymmetric unit (ASU) as described in the main text. The mean number of particles per ASU is trivially the total number of particles given in Table 1 divided by eight.
| Species | Mean STD, First 10nsa | Mean STD, Final 10ns | Expected STD |
|---|---|---|---|
| Water | 33.2 ± 2.5 | 24.0 ± 3.2 | 20.2 ± 5.5 |
| Glycerol | 8.0 ± 0.8 | 5.8 ± 1.0 | 8.1 ± 2.2 |
| NH4+ | 4.7 ± 0.3 | 6.7 ± 0.6 | 6.2 ± 1.7 |
| SO42− | 2.2 ± 0.3 | 3.5 ± 0.7 | 4.4 ± 1.2 |
| Na+ | 1.8 ± 0.3 | 1.7 ± 0.1 | 2.0 ± 0.5 |
| Cl− | 1.4 ± 0.1 | 1.3 ± 0.3 | 1.6 ± 0.4 |
| CH3COO− | 1.4 ± 0.2 | 0.8 ± 0.1 | 1.2 ± 0.3 |
a
Standard Deviation of the number of particles per ASU; the standard deviations of the standard deviation is given for the error of measurement.
b
The expected standard deviation for random, independent assignment of N objects to identical bins.